161075
  -OEChem-04262401132D

 41 42  0     1  0  0  0  0  0999 V2000
    7.8781    5.8271    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.3435    4.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0873    6.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0681    5.2407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6882    6.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4645    5.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2917    6.6371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812    2.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812    1.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6271    9.4030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3919    3.7552    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3947    5.3733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8055    4.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3452    5.0626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1552    5.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6648    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7794    3.6593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7825    5.4713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3455    4.9809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3440    4.1512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8972    4.7802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5028    6.1624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7100    6.0805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5030    6.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2848    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2541    6.1603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2114    4.4511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1640    9.7130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0901    9.7130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6271    8.7830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  2  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
 16  3  1  6  0  0  0
  3 32  1  0  0  0  0
  4 19  1  0  0  0  0
  5 37  1  0  0  0  0
  6 38  1  0  0  0  0
  7 23  2  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 20  1  0  0  0  0
 10 24  1  0  0  0  0
 10 34  1  0  0  0  0
 11 21  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  2  0  0  0  0
 13 24  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  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
 17 28  1  0  0  0  0
 18 19  1  1  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
161075

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
568

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuAIAAAAAAAAAAAAAAAAAAWJAAAAgAAAAAAAAAEABgAAAHgAQCCAACBzhlgYFsBfMFxCoQQdxdICAgC0XEKABUAGoVECBWApAyCAeQIAPAALDAGCwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S)-5-(2-amino-6-oxo-3H-purin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate;ammonia

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3S)-5-(2-amino-6-oxo-3H-purin-9-yl)-3-hydroxy-2-oxolanyl]methyl dihydrogen phosphate;ammonia

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>S</I>)-5-(2-amino-6-oxo-3<I>H</I>-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate;azane

> <PUBCHEM_IUPAC_NAME>
[(2R,3S)-5-(2-amino-6-oxo-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate;azane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
azane;[(2R,3S)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3S)-5-(2-amino-6-keto-3H-purin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate;ammonia

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14N5O7P.H3N/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20;/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17);1H3/t4-,5+,6?;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
JUOREOKPMJLFRU-LIQNOFJUSA-N

> <PUBCHEM_EXACT_MASS>
364.08963390

> <PUBCHEM_MOLECULAR_FORMULA>
C10H17N6O7P

> <PUBCHEM_MOLECULAR_WEIGHT>
364.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)COP(=O)(O)O)O.N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]([C@H](OC1N2C=NC3=C2NC(=NC3=O)N)COP(=O)(O)O)O.N

> <PUBCHEM_CACTVS_TPSA>
183

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
364.08963390

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

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

$$$$