5884
  -OEChem-02210611392D

 78 82  0     1  0  0  0  0  0999 V2000
    1.9623   -0.7451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3811   -1.5551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4021    4.0002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8170    3.6661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3956    0.9205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4243    2.3745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2599    3.1544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8788    1.9162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9406    1.4028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194    0.4582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1950    0.6156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9934    1.2251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3016    2.8390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9258   -0.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3312    1.5654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5991    2.6073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8063    2.5254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7677    3.1415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9749    3.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9022   -3.8651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6271    0.7165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4057    1.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0594   -0.0907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7211   -0.2683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992   -1.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7611   -1.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2313   -2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2313   -1.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3653   -2.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2095    3.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2310    3.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5882    1.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4910    1.8182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5392    1.2413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9018    1.0102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5335    1.1350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4415    1.5075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3330    2.2198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4882    0.2002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9419    2.0479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2515    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4201    2.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3653   -0.5551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992   -2.0551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1775   -2.3598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1775   -0.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9204    2.2541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3653   -3.5551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2131    1.1779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9048    2.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364    1.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5608    1.4619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1056    3.3629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9239    0.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702    2.3773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3880    3.0820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2890    1.5372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4398    0.5075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1999    2.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1836    2.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8688    0.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0320    0.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9018    1.0119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1644    1.6856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6101    2.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7844    2.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4033    1.8788    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.9744    2.2720    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   10.6973    2.4500    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.2848    2.7468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3076    0.8960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7420    3.8651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6 37  1  0  0  0  0
  7 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 47  1  0  0  0  0
 20 53  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 54  1  0  0  0  0
 24 65  1  0  0  0  0
 25 66  1  0  0  0  0
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 27 48  2  0  0  0  0
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 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 50  1  0  0  0  0
 30 48  1  0  0  0  0
 30 51  1  0  0  0  0
 31 49  2  0  0  0  0
 31 53  1  0  0  0  0
 32 33  2  0  0  0  0
 32 37  1  0  0  0  0
 33 52  1  0  0  0  0
 34 35  2  0  0  0  0
 34 52  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 54  1  0  0  0  0
 36 59  2  0  0  0  0
 38 40  1  0  0  0  0
 38 42  1  0  0  0  0
 38 65  1  6  0  0  0
 39 41  1  0  0  0  0
 39 43  1  0  0  0  0
 39 66  1  6  0  0  0
 40 44  1  0  0  0  0
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 42 46  1  1  0  0  0
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 43 47  1  1  0  0  0
 43 64  1  0  0  0  0
 44 51  1  1  0  0  0
 44 63  1  0  0  0  0
 45 52  1  1  0  0  0
 45 64  1  0  0  0  0
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 47 70  1  0  0  0  0
 55 72  1  0  0  0  0
 55 75  1  0  0  0  0
 56 72  1  0  0  0  0
 56 76  1  0  0  0  0
 57 73  1  0  0  0  0
 57 77  1  0  0  0  0
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 58 78  1  0  0  0  0
 60 72  2  0  0  0  0
 61 73  2  0  0  0  0
 62 74  2  0  0  0  0
 68 72  1  0  0  0  0
 69 73  1  0  0  0  0
 70 74  1  0  0  0  0
 71 73  1  0  0  0  0
 71 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
5884

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
23

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQO+e+AAAAAAAAAAAAAAAABEYgEAQCwAgAAAAAABWAAAHgAA+CAIEADhHAwA8AUGlxAXTL93J0OogICAdKASMS0oIVAJWINYVEDJQBIPCEQeANMCgAow8OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[[(2R,3R,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxyphosphonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[[(2R,3R,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxyphosphonic acid

> <PUBCHEM_IUPAC_NAME>
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[[(2R,3R,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-oxolan-3-yl]oxyphosphonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3R,4R,5R)-5-[[[[(2R,3R,4R,5R)-5-(3-aminocarbonyl-4H-pyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-2-(6-aminopurin-9-yl)-4-hydroxy-oxolan-3-yl]oxyphosphonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[[(2R,3R,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxyphosphonic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/f/h33-34,36,38H,22-23H2

> <PUBCHEM_CACTVS_XLOGP>
-6.75

> <PUBCHEM_OPENEYE_MF>
C21H30N7O17P3

> <PUBCHEM_OPENEYE_MW>
745.421

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
364.15

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
48

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_SUBSTANCE_ID>
148687

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000053576

> <PUBCHEM_SUBSTANCE_SYNONYM>
22046-90-8
3545-01-5
53-57-6
Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), P'-5'-ester with 1,4-dihydro-1-beta-D-ribofuranosyl-3-pyridinecarboxamide
Dihydronicotinamide-adenine dinucleotide phosphate
EINECS 200-177-6
NADPH
Nicotinamide adenine dinucleotide phosphate

> <PUBCHEM_GENERIC_REGISTRY_NAME>
22046-90-8
3545-01-5
53-57-6

> <PUBCHEM_XREF_EXT_ID>
000053576

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000053576

> <PUBCHEM_CID_ASSOCIATIONS>
5884  1

> <PUBCHEM_BONDANNOTATIONS>
27  48  8
27  49  8
28  50  8
28  51  8
29  30  8
29  31  8
29  50  8
30  48  8
30  51  8
31  49  8
38  65  6
39  66  6
40  68  6
41  67  6
42  46  5
43  47  5
44  51  5
45  52  5

$$$$