41211
  -OEChem-01030813402D

 37 39  0     1  0  0  0  0  0999 V2000
    5.3548    3.0224    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.9405    0.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    2.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025    0.5226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651    1.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6128    3.6929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0252    3.7644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0968    2.3520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.2397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.8491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9917    1.3289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4025    0.5209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9889   -0.2892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9423    1.0182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7523    1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    1.7665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1201   -0.0311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -0.7283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    0.7358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999    2.1180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070    2.0360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935    1.0601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -2.0444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1673    1.5598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0228    3.5023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8346    4.3544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.3544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.3544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
 14  3  1  6  0  0  0
 15  4  1  6  0  0  0
  4 30  1  0  0  0  0
  5 18  1  0  0  0  0
  5 32  1  0  0  0  0
  6 34  1  0  0  0  0
  7 35  1  0  0  0  0
 16  9  1  1  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 20  2  0  0  0  0
 10 21  1  0  0  0  0
 11 19  2  0  0  0  0
 11 23  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  2  0  0  0  0
 13 22  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  1  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  2  0  0  0  0
 23 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
41211

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
481

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAIAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCCAACBzhlwYF8L9MFxCgQQZhZICAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3S,4R,5R)-5-(6-amino-9-purinyl)-4-hydroxy-2-(hydroxymethyl)-3-tetrahydrofuranyl] dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-methylol-tetrahydrofuran-3-yl] dihydrogen phosphate

> <PUBCHEM_NIST_INCHI>
InChI=1/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1/f/h18-19H,11H2

> <PUBCHEM_CACTVS_XLOGP>
-3.5

> <PUBCHEM_EXACT_MASS>
347.063084

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14N5O7P

> <PUBCHEM_MOLECULAR_WEIGHT>
347.221221

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)OP(=O)(O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O)O

> <PUBCHEM_CACTVS_TPSA>
186

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
347.063084

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
24891429

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
Sigma-Aldrich

> <PUBCHEM_EXT_DATASOURCE_REGID>
A9272_SIGMA

> <PUBCHEM_SUBSTANCE_SYNONYM>
3'-AMP
3'-Adenylic acid
A9272_SIGMA
Adenosine 3&#8242;-monophosphate
Adenosine 3'-monophosphate

> <PUBCHEM_XREF_EXT_ID>
A9272_SIGMA

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.sigmaaldrich.com

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.sigmaaldrich.com/catalog/search/ProductDetail/SIGMA/A9272

> <PUBCHEM_CID_ASSOCIATIONS>
41211  1

> <PUBCHEM_BONDANNOTATIONS>
10  20  8
10  21  8
11  19  8
11  23  8
12  22  8
12  23  8
17  18  5
19  21  8
21  22  8
14  3  6
15  4  6
16  9  5
9  19  8
9  20  8

$$$$