40467853
  -OEChem-04242401552D

 33 36  0     1  0  0  0  0  0999 V2000
    3.0000   -0.2255    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.6783   -1.5303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889    1.0297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2255    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5000    0.6405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -0.7255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7917   -1.2255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6393    1.0577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3341    1.4149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4908    0.1257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.2255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7320   -1.2255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6783    0.0792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2619   -0.7255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8660   -1.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8455    0.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8455   -1.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7960   -0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5403    0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3836    1.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8220    0.6197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8220   -2.0708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2908    0.1754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5436   -1.2778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -2.2005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -2.2005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5749    1.4912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6529   -2.1196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2557    2.3322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9523    0.5398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6187   -0.4810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  4 17  1  0  0  0  0
 15  5  1  6  0  0  0
  5 29  1  0  0  0  0
 16  8  1  6  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 19  2  0  0  0  0
  9 20  1  0  0  0  0
 10 18  2  0  0  0  0
 10 22  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  2  0  0  0  0
 12 21  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  1  0  0  0
 14 17  1  0  0  0  0
 14 24  1  6  0  0  0
 15 16  1  0  0  0  0
 15 25  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 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  2  0  0  0  0
 22 31  1  0  0  0  0
M  CHG  1   6  -1
M  END
> <PUBCHEM_COMPOUND_CID>
40467853

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
490

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAIAAAAAAAAAAAAAAAAAAWJAAAAsSAAAAAAAAFgB+AAAHgAQCCAACBzhlwYF8L9MFxCgQQZhZICAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4aS,6R,7S,7aR)-6-(6-aminopurin-9-yl)-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(4aS,6R,7S,7aR)-6-(6-aminopurin-9-yl)-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-7-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>a</I><I>S</I>,6<I>R</I>,7<I>S</I>,7<I>a</I><I>R</I>)-6-(6-aminopurin-9-yl)-2-oxido-2-oxo-4<I>a</I>,6,7,7<I>a</I>-tetrahydro-4<I>H</I>-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol

> <PUBCHEM_IUPAC_NAME>
(4aS,6R,7S,7aR)-6-(6-aminopurin-9-yl)-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4aS,6R,7S,7aR)-6-(6-aminopurin-9-yl)-2-oxidanidyl-2-oxidanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4aS,6R,7S,7aR)-6-adenin-9-yl-2-keto-2-oxido-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-7-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/p-1/t4-,6-,7-,10+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IVOMOUWHDPKRLL-SXVXDFOESA-M

> <PUBCHEM_XLOGP3_AA>
-2.6

> <PUBCHEM_EXACT_MASS>
328.04469509

> <PUBCHEM_MOLECULAR_FORMULA>
C10H11N5O6P-

> <PUBCHEM_MOLECULAR_WEIGHT>
328.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]2[C@@H]([C@@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)[O-]

> <PUBCHEM_CACTVS_TPSA>
158

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.04469509

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
10  18  8
10  22  8
11  21  8
11  22  8
13  23  5
14  24  6
18  20  8
20  21  8
15  5  6
16  8  6
8  18  8
8  19  8
9  19  8
9  20  8

$$$$