70387551
  -OEChem-05122408152D

 42 43  0     1  0  0  0  0  0999 V2000
    9.2534    3.4488    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395    4.8753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2855    3.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2892    5.9590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2435    6.8445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1195    3.9488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3874    2.9488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7534    4.3148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7534    2.5827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    3.1147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    1.5053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4775    4.3726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5259    4.0652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4792    5.3726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5287    5.6833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2213    6.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3794    3.7604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9133    3.9693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0311    5.0902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9165    5.7813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8354    6.7201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440    7.2545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8523    4.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2255    6.5757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529    7.4345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1088    1.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1088    2.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6564    3.6388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8505    3.2588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0634    4.8517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
 16  3  1  1  0  0  0
  3 32  1  0  0  0  0
 18  4  1  1  0  0  0
  4 33  1  0  0  0  0
  5 20  1  0  0  0  0
  5 34  1  0  0  0  0
  6 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8 42  1  0  0  0  0
 17 10  1  6  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 22  2  0  0  0  0
 11 23  1  0  0  0  0
 12 21  2  0  0  0  0
 12 25  1  0  0  0  0
 13 22  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  2  0  0  0  0
 15 24  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  6  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70387551

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
412

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzvAIAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCCAACBzhlwYF8L9MFhCgQQZhZICAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4S,5R)-2-(6,8-diaminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol;phosphoric acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S,5R)-2-(6,8-diamino-9-purinyl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-2-(6,8-diaminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid

> <PUBCHEM_IUPAC_NAME>
(2R,3R,4S,5R)-2-(6,8-diaminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4S,5R)-2-[6,8-bis(azanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5R)-2-(6,8-diaminopurin-9-yl)-5-methylol-tetrahydrofuran-3,4-diol;phosphoric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14N6O4.H3O4P/c11-7-4-8(14-2-13-7)16(10(12)15-4)9-6(19)5(18)3(1-17)20-9;1-5(2,3)4/h2-3,5-6,9,17-19H,1H2,(H2,12,15)(H2,11,13,14);(H3,1,2,3,4)/t3-,5-,6-,9-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
IGGIKTXHOXWCMB-GWTDSMLYSA-N

> <PUBCHEM_EXACT_MASS>
380.08454852

> <PUBCHEM_MOLECULAR_FORMULA>
C10H17N6O8P

> <PUBCHEM_MOLECULAR_WEIGHT>
380.25

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

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

> <PUBCHEM_CACTVS_TPSA>
243

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
380.08454852

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
17  10  6
10  21  8
10  22  8
11  22  8
11  23  8
12  21  8
12  25  8
14  24  8
14  25  8
19  20  6
21  23  8
23  24  8
16  3  5
18  4  5

$$$$