67797036
  -OEChem-05062415062D

 51 53  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
    5.9302    7.9325    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    7.4325    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    7.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0642    8.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981    8.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6981    7.0665    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
    5.4627    8.9075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6656    8.9075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2351    9.1085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3881    9.3355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1612    8.4885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1612    6.7565    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    7.3765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7952    7.7425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321    6.8125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4671    8.2425    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 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  1  0  0  0  0
  4 19  1  0  0  0  0
 17  5  1  1  0  0  0
  5 35  1  0  0  0  0
  6 37  1  0  0  0  0
  8 26  1  0  0  0  0
  8 51  1  0  0  0  0
 18  9  1  6  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 21  2  0  0  0  0
 10 22  1  0  0  0  0
 11 20  2  0  0  0  0
 11 24  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  2  0  0  0  0
 13 23  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 25  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  6  0  0  0
 16 19  1  0  0  0  0
 16 30  1  1  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  2  0  0  0  0
 24 38  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67797036

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
541

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuAIAAAAAAAAAAAAAAAAAAWJAAAAsSAAAAAAAAFgB+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-propan-1-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;2-amino-2-methyl-1-propanol

> <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-methylpropan-1-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;2-amino-2-methylpropan-1-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;2-azanyl-2-methyl-propan-1-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;2-amino-2-methyl-propan-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12N5O6P.C4H11NO/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(2,5)3-6/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13);6H,3,5H2,1-2H3/t4-,6-,7-,10-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
DKIRQSJXLONKLO-MCDZGGTQSA-N

> <PUBCHEM_EXACT_MASS>
418.13658409

> <PUBCHEM_MOLECULAR_FORMULA>
C14H23N6O7P

> <PUBCHEM_MOLECULAR_WEIGHT>
418.34

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(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>
201

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.13658409

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  21  8
10  22  8
11  20  8
11  24  8
12  23  8
12  24  8
15  29  6
16  30  5
20  22  8
22  23  8
17  5  5
18  9  6
9  20  8
9  21  8

$$$$