6076
  -OEChem-05302104152D

 34 37  0     1  0  0  0  0  0999 V2000
    3.3100   -0.2255    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.9883   -1.5303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    0.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -1.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2989    1.0297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    0.6405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719   -0.7255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1017   -1.2255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9493    1.0577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6441    1.4149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8008    0.1257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420   -0.2255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0420   -1.2255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9883    0.0792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5719   -0.7255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1760   -1.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1555    0.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1555   -1.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1060   -0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8503    0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6936    1.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1320    0.6197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1320   -2.0708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6008    0.1754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8536   -1.2778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7775   -2.2005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5746   -2.2005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8849    1.4912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9629   -2.1196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5657    2.3322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2623    0.5398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9287   -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  1  0  0  0
  5 29  1  0  0  0  0
  6 31  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 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  6  0  0  0
 14 17  1  0  0  0  0
 14 24  1  1  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 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6076

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
498

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAIAAAAAAAAAAAAAAAAAAWJAAAAsSAAAAAAAAFgB+AAAHgAQCCAACBzhlwYF8L9MFxCgQQZhZICAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4aR,6R,7R,7aS)-6-adenin-9-yl-2-hydroxy-2-keto-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)/t4-,6-,7-,10-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IVOMOUWHDPKRLL-KQYNXXCUSA-N

> <PUBCHEM_XLOGP3_AA>
-2.6

> <PUBCHEM_EXACT_MASS>
329.05252012

> <PUBCHEM_MOLECULAR_FORMULA>
C10H12N5O6P

> <PUBCHEM_MOLECULAR_WEIGHT>
329.21

> <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>
155

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
329.05252012

> <PUBCHEM_TOTAL_CHARGE>
0

> <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  6
14  24  5
18  20  8
20  21  8
15  5  5
16  8  6
8  18  8
8  19  8
9  19  8
9  20  8

$$$$
