8977
  -OEChem-05302104162D

 43 45  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
    4.8055    0.8569    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
    5.8055    0.8552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3947    1.6632    0.0000 C   0  0  1  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
    7.3452    1.3525    0.0000 C   0  0  1  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
    5.5231    0.3032    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
    5.7794   -0.0508    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
    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
    4.4964    1.3944    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  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
 19  4  1  6  0  0  0
  4 35  1  0  0  0  0
 20  5  1  6  0  0  0
  5 36  1  0  0  0  0
  6 23  1  0  0  0  0
  8 41  1  0  0  0  0
 10 27  2  0  0  0  0
 11 42  1  0  0  0  0
 12 43  1  0  0  0  0
 21 14  1  1  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 24  1  0  0  0  0
 15 28  1  0  0  0  0
 15 38  1  0  0  0  0
 16 25  2  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  2  0  0  0  0
 18 28  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  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  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 22 23  1  1  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 24 26  2  0  0  0  0
 25 37  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8977

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
760

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzvAMAAAAAAAAAAAAAAAAAAWJAAAAgAAAAAAAAAEABgAAAHgAQCCAACBzhlgYFsBfMFxCoQQdxdICAgC0XEKABUAGoVECDWApAyCAeQIAPAALTAGDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QGWNDRXFNXRZMB-UUOKFMHZSA-N

> <PUBCHEM_XLOGP3>
-5.4

> <PUBCHEM_EXACT_MASS>
443.02433031

> <PUBCHEM_MOLECULAR_FORMULA>
C10H15N5O11P2

> <PUBCHEM_MOLECULAR_WEIGHT>
443.20

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

> <PUBCHEM_CACTVS_TPSA>
248

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
443.02433031

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
21  14  5
14  24  8
14  25  8
15  24  8
15  28  8
16  25  8
16  26  8
17  27  8
17  28  8
22  23  5
24  26  8
26  27  8
19  4  6
20  5  6

$$$$
