67797098
  -OEChem-05112422412D

 52 54  0     1  0  0  0  0  0999 V2000
    1.3100    1.9750    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.9883    0.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    0.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2989    3.2302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3100    1.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100    2.8410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981    9.6647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9302    7.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5719    1.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1017    0.9749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9493    3.2582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6441    3.6154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8008    2.3262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321    7.4326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420    1.9750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0420    0.9749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9883    2.2797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5719    1.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1760    0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1555    2.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1555    0.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1060    1.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503    2.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6936    3.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981    7.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981    8.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0642    8.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6981    7.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1320    2.8202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1320    0.1297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6008    2.3759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8536    0.9226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7775    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5746    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8849    3.6917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9629    0.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5657    4.5327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2623    2.7403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9287    1.7195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2232    9.1972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2232    8.4001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627    8.9076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6656    8.9076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1612    6.7566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0081    6.5296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2351    7.3766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7952    7.7426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321    6.8126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8881   10.2016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4671    8.2426    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 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 16  1  0  0  0  0
  4 20  1  0  0  0  0
 18  5  1  1  0  0  0
  5 36  1  0  0  0  0
  6 38  1  0  0  0  0
  8 27  1  0  0  0  0
  8 51  1  0  0  0  0
  9 28  1  0  0  0  0
  9 52  1  0  0  0  0
 19 10  1  6  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 22  2  0  0  0  0
 11 23  1  0  0  0  0
 12 21  2  0  0  0  0
 12 25  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  2  0  0  0  0
 14 24  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 26  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  6  0  0  0
 17 20  1  0  0  0  0
 17 31  1  1  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  2  0  0  0  0
 25 39  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67797098

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
550

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzvAIAAAAAAAAAAAAAAAAAAWJAAAAsSAAAAAAAAFgB+AAAHgAQCCAADJzhlwYH8L9MFxCgQQZhZICAgC0REKABUCAoVBCDWAJAyEAeRAgPEALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <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;2-amino-2-methyl-propane-1,3-diol

> <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;2-amino-2-methylpropane-1,3-diol

> <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;2-amino-2-methylpropane-1,3-diol

> <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;2-amino-2-methylpropane-1,3-diol

> <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;2-azanyl-2-methyl-propane-1,3-diol

> <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;2-amino-2-methyl-propane-1,3-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12N5O6P.C4H11NO2/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;1-4(5,2-6)3-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13);6-7H,2-3,5H2,1H3/t4-,6-,7-,10-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
VQODJTZSOBLLHX-MCDZGGTQSA-N

> <PUBCHEM_EXACT_MASS>
434.13149871

> <PUBCHEM_MOLECULAR_FORMULA>
C14H23N6O8P

> <PUBCHEM_MOLECULAR_WEIGHT>
434.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CO)(CO)N.C1C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CO)(CO)N.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>
221

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
434.13149871

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  10  6
10  21  8
10  22  8
11  22  8
11  23  8
12  21  8
12  25  8
13  24  8
13  25  8
16  30  6
17  31  5
21  23  8
23  24  8
18  5  5

$$$$