6804
  -OEChem-05302104162D

 38 40  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
    4.8055    1.1746    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
    5.8055    1.1728    0.0000 C   0  0  1  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
    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
    5.5250    1.7257    0.0000 H   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
    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
    4.4964    1.7120    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  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  9  2  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
 15  3  1  6  0  0  0
  3 31  1  0  0  0  0
 17  4  1  6  0  0  0
  4 32  1  0  0  0  0
  5 19  1  0  0  0  0
  6 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 23  2  0  0  0  0
 16 10  1  1  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 20  1  0  0  0  0
 11 24  1  0  0  0  0
 11 34  1  0  0  0  0
 12 21  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  2  0  0  0  0
 14 24  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  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
 17 18  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  2  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6804

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
598

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzvAIAAAAAAAAAAAAAAAAAAWJAAAAgAAAAAAAAAEABgAAAHgAQCCAACBzhlgYFsBfMFxCoQQdxdICAgC0XEKABUAGoVECDWApAyCAeQIAPAALTAGDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-2-oxolanyl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(2-amino-6-oxo-3<I>H</I>-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3S,4R,5R)-5-(2-amino-6-keto-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RQFCJASXJCIDSX-UUOKFMHZSA-N

> <PUBCHEM_XLOGP3>
-4.3

> <PUBCHEM_EXACT_MASS>
363.05799942

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14N5O8P

> <PUBCHEM_MOLECULAR_WEIGHT>
363.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)NC(=NC2=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NC(=NC2=O)N

> <PUBCHEM_CACTVS_TPSA>
202

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
363.05799942

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
16  10  5
10  20  8
10  21  8
11  20  8
11  24  8
12  21  8
12  22  8
13  23  8
13  24  8
18  19  5
20  22  8
22  23  8
15  3  6
17  4  6

$$$$
