439220
  -OEChem-05302104222D

 42 44  0     1  0  0  0  0  0999 V2000
    9.8781    2.1170    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   11.6010    2.2950    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.3435    0.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873    2.6148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681    1.5306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882    2.7034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4645    1.3069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917    2.9270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5138    1.8867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0093    3.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1927    1.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -0.9054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -2.5148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.2101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3919    0.0452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3947    1.6632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3452    1.3525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8055    0.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1552    1.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -1.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7794   -0.0508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7825    1.7612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8972    1.0701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3455    1.2708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3440    0.4411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5028    2.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7100    2.3704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5030    3.0748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848   -1.7101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.0901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2113    0.7410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0161    2.2503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6458    3.7101    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  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  0  0  0  0
 19  4  1  6  0  0  0
  4 35  1  0  0  0  0
  5 22  1  0  0  0  0
  7 40  1  0  0  0  0
  9 26  2  0  0  0  0
 10 41  1  0  0  0  0
 11 42  1  0  0  0  0
 18 13  1  1  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 23  1  0  0  0  0
 14 27  1  0  0  0  0
 14 37  1  0  0  0  0
 15 24  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  2  0  0  0  0
 17 27  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 21  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 29  1  0  0  0  0
 20 22  1  1  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 25  2  0  0  0  0
 24 36  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439220

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
729

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzvAMAAAAAAAAAAAAAAAAAAWJAAAAgAAAAAAAAAEABgAAAHgAQCCAACBzhlgYFsBfMFxCoQQdxdICAgC0XEKABUAGoVECBWApAyCAeQIAPAALDAGCwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H15N5O10P2/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CIKGWCTVFSRMJU-KVQBGUIXSA-N

> <PUBCHEM_XLOGP3>
-4

> <PUBCHEM_EXACT_MASS>
427.02941569

> <PUBCHEM_MOLECULAR_FORMULA>
C10H15N5O10P2

> <PUBCHEM_MOLECULAR_WEIGHT>
427.20

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC(=NC3=O)N)COP(=O)(O)OP(=O)(O)O)O

> <PUBCHEM_CACTVS_TPSA>
228

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
427.02941569

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  13  5
13  23  8
13  24  8
14  23  8
14  27  8
15  24  8
15  25  8
16  26  8
16  27  8
20  22  5
23  25  8
25  26  8
19  4  6

$$$$
