188966
  -OEChem-04250617232D

 41 43  0     1  0  0  0  0  0999 V2000
    5.0474    2.6515    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.4105    4.3450    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400    3.6030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3548    1.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9990    2.9588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6685    5.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0809    5.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7523    0.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025   -0.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958    2.3441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1524    3.6746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.3670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.5623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -4.1717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    0.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -1.6117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9917    0.0063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9423   -0.3044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9405   -1.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -3.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4590    2.5432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8903    5.6770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0785    4.8249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182    0.0289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.6770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.6770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3035    1.4471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1364    0.6678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -2.0509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795    0.1043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942   -0.5868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0684   -1.9110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5572   -1.2406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -3.3670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  2  0  0  0  0
  4 17  1  0  0  0  0
  5 27  1  0  0  0  0
  6 29  1  0  0  0  0
  7 28  1  0  0  0  0
 20  8  1  1  0  0  0
  8 30  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 12 22  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 18 13  1  6  0  0  0
 13 23  1  0  0  0  0
 13 25  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  2  0  0  0  0
 15 22  1  0  0  0  0
 15 26  2  0  0  0  0
 16 23  2  0  0  0  0
 16 26  1  0  0  0  0
 19 17  1  6  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 21  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
188966

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzvAMAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCCAACBzhlwYF8L9MFxCgQQZhZICAgC0REKABUCAoVBCBWAJAyEAeRAgPAALDACDwMAoAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxyphosphonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxyphosphonic acid

> <PUBCHEM_IUPAC_NAME>
[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxyphosphonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxyphosphonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxyphosphonic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1/f/h17-18,20H,11H2

> <PUBCHEM_CACTVS_XLOGP>
-1.079

> <PUBCHEM_CACTVS_EXACT_MASS>
411.034

> <PUBCHEM_OPENEYE_MF>
C10H15N5O9P2

> <PUBCHEM_OPENEYE_MW>
411.202

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC1N2C=NC3=C2N=CN=C3N)COP(=O)(O)OP(=O)(O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]([C@@H](O[C@H]1N2C=NC3=C2N=CN=C3N)COP(=O)(O)OP(=O)(O)O)O

> <PUBCHEM_CACTVS_TPSA>
212.37

> <PUBCHEM_OPENEYE_MONOISOTOPICWT>
411.035

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_SUBSTANCE_ID>
766470

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
002793068

> <PUBCHEM_SUBSTANCE_SYNONYM>
2'-Deoxyadenosine 5'-(trihydrogen diphosphate)
2793-06-8
Deoxyadenosine diphosphate

> <PUBCHEM_GENERIC_REGISTRY_NAME>
2793-06-8

> <PUBCHEM_XREF_EXT_ID>
002793068

> <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=002793068

> <PUBCHEM_CID_ASSOCIATIONS>
188966  1

> <PUBCHEM_BONDANNOTATIONS>
18  13  6
13  23  8
13  25  8
14  24  8
14  25  8
15  22  8
15  26  8
16  23  8
16  26  8
19  17  6
22  24  8
23  24  8
20  8  5

$$$$