12599
  -OEChem-04250617222D

 36 38  0     1  0  0  0  0  0999 V2000
    5.0474    3.4584    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.3548    2.5068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9990    3.7658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400    4.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7523    1.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025    0.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958    3.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.7553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.3648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    1.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.8048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9917    0.8132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9423    0.5026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9405   -0.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1557    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4590    3.3501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182    0.8358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3035    2.2541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1364    1.4747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -1.2439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795    0.9113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    0.2202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0684   -1.1041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5572   -0.4337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  2  0  0  0  0
  2 13  1  0  0  0  0
  3 24  1  0  0  0  0
  4 23  1  0  0  0  0
 16  5  1  1  0  0  0
  5 25  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
 14  9  1  6  0  0  0
  9 19  1  0  0  0  0
  9 21  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  2  0  0  0  0
 11 18  1  0  0  0  0
 11 22  2  0  0  0  0
 12 19  2  0  0  0  0
 12 22  1  0  0  0  0
 15 13  1  6  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
12599

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAIAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCCAACBzhlwYF8L9MFxCgQQZhZICAgC0REKABUCAoVBCBWAJAyEAeRAgPAALDACDwMAoAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_NIST_INCHI>
InChI=1/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1/f/h17-18H,11H2

> <PUBCHEM_CACTVS_XLOGP>
-0.279

> <PUBCHEM_CACTVS_EXACT_MASS>
331.068

> <PUBCHEM_OPENEYE_MF>
C10H14N5O6P

> <PUBCHEM_OPENEYE_MW>
331.222

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

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

> <PUBCHEM_CACTVS_TPSA>
165.84

> <PUBCHEM_OPENEYE_MONOISOTOPICWT>
331.068

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
3651

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00360

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 2.7.1.76
Is a reactant or product of enzyme EC 2.7.4.3
Is a reactant or product of enzyme EC 2.7.4.11
Is a reactant or product of enzyme EC 3.1.3.5

> <PUBCHEM_SUBSTANCE_SYNONYM>
2'-Deoxyadenosine 5'-monophosphate
2'-Deoxyadenosine 5'-phosphate
653-63-4
C00360
Deoxyadenosine monophosphate
Deoxyadenylic acid
dAMP

> <PUBCHEM_GENERIC_REGISTRY_NAME>
653-63-4

> <PUBCHEM_XREF_EXT_ID>
C00360

> <PUBCHEM_GENBANK_PROTEIN_ID>
230801
493809
493810
576003
576004
1311096
1311097
1311179
1421658
1421659
1633462
1633463
1633467
1633542
1942106
1942107
2392647
2392648
2392649
3114421
3114422
4139729
4139730
4139731
4139732
4139733
4139734
5542500
5542532
5542533
10121071
10121072
10121073
10121074
20150067
20150068
20150069
20150070
20150071
20150072
20150073
24987754
31615467
31615468
31615469
31615470
31615471
31615472
42543246
48425192
48425254
48425255
48425544
50513263
50513264
50513265
50513266
52695314
66361358
66361359
66361360
73536318
73536319
73536320
73536321
73536322
73536323

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00360

> <PUBCHEM_CID_ASSOCIATIONS>
12599  1

> <PUBCHEM_BONDANNOTATIONS>
10  20  8
10  21  8
11  18  8
11  22  8
12  19  8
12  22  8
15  13  6
18  20  8
19  20  8
16  5  5
14  9  6
9  19  8
9  21  8

$$$$