70486127
  -OEChem-04192423032D

 51 52  0     1  0  0  0  0  0999 V2000
    2.0531    2.1200    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.4775    9.8940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9395   10.3984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2213   12.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2021   11.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9191    2.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5172    2.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871    1.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5531    2.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5531    1.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    8.6361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    7.0266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    8.8314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    7.3314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.8314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395   10.3967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5287   11.2047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5259    9.5866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4792   10.8940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2892   11.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    7.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    8.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590   10.9496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9165   11.3027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9133    9.4907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0311   10.6116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6368   11.9938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440   11.9118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6304   10.9359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370   12.6163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4188    7.8314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7043   11.4356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.6414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    5.5214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    5.5214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    2.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0497    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2526    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1746    1.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731    0.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0541    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631    3.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
 17  3  1  6  0  0  0
  3 36  1  0  0  0  0
 18  4  1  6  0  0  0
  4 37  1  0  0  0  0
  5 21  1  0  0  0  0
  5 39  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 48  1  0  0  0  0
  8 29  1  0  0  0  0
  8 49  1  0  0  0  0
  9 50  1  0  0  0  0
 10 51  1  0  0  0  0
 19 12  1  1  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 23  2  0  0  0  0
 13 24  1  0  0  0  0
 14 22  2  0  0  0  0
 14 26  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  2  0  0  0  0
 16 25  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  1  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 24  1  0  0  0  0
 23 38  1  0  0  0  0
 24 25  2  0  0  0  0
 26 40  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70486127

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
460

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzvAIAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCCAACBzhlwYF8L9MFxCgQQZhZICAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol;[2-hydroxy-1-(hydroxymethyl)ethyl] dihydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;1,3-dihydroxypropan-2-yl dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;1,3-dihydroxypropan-2-yl dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;1,3-dihydroxypropan-2-yl dihydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;1,3-bis(oxidanyl)propan-2-yl dihydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5R)-2-adenin-9-yl-5-methylol-tetrahydrofuran-3,4-diol;(2-hydroxy-1-methylol-ethyl) dihydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H13N5O4.C3H9O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;4-1-3(2-5)9-10(6,7)8/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13);3-5H,1-2H2,(H2,6,7,8)/t4-,6-,7-,10-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
XGRDYRDKTSJXQA-MCDZGGTQSA-N

> <PUBCHEM_EXACT_MASS>
439.11042891

> <PUBCHEM_MOLECULAR_FORMULA>
C13H22N5O10P

> <PUBCHEM_MOLECULAR_WEIGHT>
439.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N.C(C(CO)OP(=O)(O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N.C(C(CO)OP(=O)(O)O)O

> <PUBCHEM_CACTVS_TPSA>
247

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
439.11042891

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  12  5
12  22  8
12  23  8
13  23  8
13  24  8
14  22  8
14  26  8
15  25  8
15  26  8
20  21  5
22  24  8
24  25  8
17  3  6
18  4  6

$$$$