65059
  -OEChem-05302104182D

 37 39  0     1  0  0  0  0  0999 V2000
    9.8781    2.4346    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.3435    0.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873    2.9324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681    1.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882    3.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4645    1.6246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917    3.2446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -0.5877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -2.1972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.3925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3919    0.3628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3947    1.9808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8055    1.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3452    1.6702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1552    2.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -1.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7794    0.2669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7825    2.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3455    1.5885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3440    0.7588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8972    1.3877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5028    2.7700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7100    2.6880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5030    3.3924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848   -1.3924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.2275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2541    2.7678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2113    1.0586    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 14  1  0  0  0  0
  2 17  1  0  0  0  0
 15  3  1  6  0  0  0
  3 31  1  0  0  0  0
  4 18  1  0  0  0  0
  5 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7 22  2  0  0  0  0
 14  9  1  1  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 19  1  0  0  0  0
 10 23  1  0  0  0  0
 10 33  1  0  0  0  0
 11 20  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  2  0  0  0  0
 13 23  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  1  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65059

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
568

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAIAAAAAAAAAAAAAAAAAAWJAAAAgAAAAAAAAAEABgAAAHgAQCCAACBzhlgYFsBfMFxCoQQdxdICAgC0XEKABUAGoVECBWApAyCAeQIAPAALDAGCwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14N5O7P/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)/t4-,5+,6+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LTFMZDNNPPEQNG-KVQBGUIXSA-N

> <PUBCHEM_XLOGP3>
-2.9

> <PUBCHEM_EXACT_MASS>
347.06308480

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14N5O7P

> <PUBCHEM_MOLECULAR_WEIGHT>
347.22

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

> <PUBCHEM_CACTVS_TPSA>
182

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
347.06308480

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
10  19  8
10  23  8
11  20  8
11  21  8
12  22  8
12  23  8
17  18  5
19  21  8
21  22  8
15  3  6
14  9  5
9  19  8
9  20  8

$$$$
