69889646
  -OEChem-04192419272D

 41 42  0     1  0  0  0  0  0999 V2000
    3.3521    0.8660    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.4775    8.6397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9395    9.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2021    9.8178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2182    1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521    1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8521    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    7.3818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2213   10.9020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    5.7724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.5771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.0771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.5771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5287    9.9504    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9395    9.1424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5259    8.3324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4792    9.6397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2892   10.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    6.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    7.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9678   10.3880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590    9.6953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9133    8.2364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0311    9.3573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6368   10.7395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440   10.6576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370   11.3620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151   11.0319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6304    9.6816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4188    6.5771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7043   10.1813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.2671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    4.2671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7551    1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9492    0.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1621    2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  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 17  1  0  0  0  0
  2 18  1  0  0  0  0
 16  3  1  6  0  0  0
  3 33  1  0  0  0  0
  4 19  1  0  0  0  0
  4 35  1  0  0  0  0
  5 39  1  0  0  0  0
  6 40  1  0  0  0  0
  7 41  1  0  0  0  0
 17  9  1  1  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 15  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 21  2  0  0  0  0
 11 22  1  0  0  0  0
 12 20  2  0  0  0  0
 12 24  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  2  0  0  0  0
 14 23  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  1  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  1  0  0  0  0
 21 34  1  0  0  0  0
 22 23  2  0  0  0  0
 24 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69889646

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
384

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuAIAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCCAACDzhlwYF8L9MFhCgQQZhZICAgC0REKABUKAoVBCDWAJAyEAfRAgPEALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,5S)-4-amino-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3-ol;phosphoric acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,5S)-4-amino-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-oxolanol;phosphoric acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>,5<I>S</I>)-4-amino-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;phosphoric acid

> <PUBCHEM_IUPAC_NAME>
(2R,3R,5S)-4-amino-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;phosphoric acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,5S)-2-(6-aminopurin-9-yl)-4-azanyl-5-(hydroxymethyl)oxolan-3-ol;phosphoric acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,5S)-2-adenin-9-yl-4-amino-5-methylol-tetrahydrofuran-3-ol;phosphoric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14N6O3.H3O4P/c11-5-4(1-17)19-10(7(5)18)16-3-15-6-8(12)13-2-14-9(6)16;1-5(2,3)4/h2-5,7,10,17-18H,1,11H2,(H2,12,13,14);(H3,1,2,3,4)/t4-,5?,7-,10-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
AFBCGIJZVDLLLB-AJMOSHJGSA-N

> <PUBCHEM_EXACT_MASS>
364.08963390

> <PUBCHEM_MOLECULAR_FORMULA>
C10H17N6O7P

> <PUBCHEM_MOLECULAR_WEIGHT>
364.25

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

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

> <PUBCHEM_CACTVS_TPSA>
223

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
364.08963390

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
15  10  3
11  21  8
11  22  8
12  20  8
12  24  8
13  23  8
13  24  8
18  19  5
20  22  8
22  23  8
16  3  6
17  9  5
9  20  8
9  21  8

$$$$