19751222
  -OEChem-05122419032D

 69 73  0     1  0  0  0  0  0999 V2000
    7.0121    6.1371    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.4775    4.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194   13.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9395    4.8770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2213    6.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7814   13.9699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0632   15.7277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2021    5.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0440   14.6435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8221    6.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5985    5.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4257    6.9471    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
    4.0571   12.2076    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
    4.0571   10.5981    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
    2.2449   12.4028    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
    1.3788   10.9028    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
    2.2449    9.4029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395    4.8753    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5287    5.6833    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5259    4.0652    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4792    5.3726    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7814   13.9681    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3706   14.7761    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3678   13.1581    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3211   14.4655    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2892    5.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1311   15.0519    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
    3.1109   11.9028    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
    4.6407   11.4028    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
    3.1109   10.9028    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
    2.2449   10.4028    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
    1.3788   11.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590    5.4282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9678    6.1209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635    3.6261    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
    3.5009   14.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7584   14.8742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7552   13.0622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8730   14.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6368    6.4724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440    6.3905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4787   15.5653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859   15.4833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6304    5.4145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    7.0949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4723   14.5073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4789   16.1878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4188    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2607   11.4028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5462   15.0071    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
    0.8419   12.2128    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
    1.7079    9.0928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818    9.0928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3881    6.4703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3453    4.7611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  2  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 23  1  0  0  0  0
  4 55  1  0  0  0  0
  5 24  1  0  0  0  0
  5 56  1  0  0  0  0
  6 27  1  0  0  0  0
  6 57  1  0  0  0  0
  7 28  1  0  0  0  0
  7 58  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 61  1  0  0  0  0
 10 68  1  0  0  0  0
 11 69  1  0  0  0  0
 13 25  1  0  0  0  0
 13 33  1  0  0  0  0
 13 35  1  0  0  0  0
 14 29  1  0  0  0  0
 14 34  1  0  0  0  0
 14 36  1  0  0  0  0
 15 35  2  0  0  0  0
 15 37  1  0  0  0  0
 16 36  2  0  0  0  0
 16 38  1  0  0  0  0
 17 33  2  0  0  0  0
 17 41  1  0  0  0  0
 18 34  2  0  0  0  0
 18 42  1  0  0  0  0
 19 39  1  0  0  0  0
 19 41  2  0  0  0  0
 20 40  1  0  0  0  0
 20 42  2  0  0  0  0
 21 39  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 22 40  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 31  1  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 47  1  0  0  0  0
 28 30  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 32  1  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 59  1  0  0  0  0
 36 60  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  2  0  0  0  0
 41 62  1  0  0  0  0
 42 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19751222

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
816

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
19

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7/AIAAAAAAAAAAAAAAAAAAWLEiQAsWAAAAAAAAFgB/gAAHgAQCCAACBzhlwYF8L9MFxCgQQZhZICAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate;2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_CAS_NAME>
[5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methyl dihydrogen phosphate;2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_NAME>
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate;2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl)methyl dihydrogen phosphate;2-adenin-9-yl-5-methylol-tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14N5O7P.C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20;11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20);2-4,6-7,10,16-18H,1H2,(H2,11,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
POAWSERMDAWXQU-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
614.15983871

> <PUBCHEM_MOLECULAR_FORMULA>
C20H27N10O11P

> <PUBCHEM_MOLECULAR_WEIGHT>
614.5

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

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

> <PUBCHEM_CACTVS_TPSA>
326

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
614.15983871

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <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>
25  13  3
13  33  8
13  35  8
29  14  3
14  34  8
14  36  8
15  35  8
15  37  8
16  36  8
16  38  8
17  33  8
17  41  8
18  34  8
18  42  8
19  39  8
19  41  8
20  40  8
20  42  8
26  31  3
30  32  3
33  37  8
34  38  8
37  39  8
38  40  8
23  4  3
24  5  3
27  6  3
28  7  3

$$$$