69137356
  -OEChem-05122421572D

 36 38  0     1  0  0  0  0  0999 V2000
    4.1312    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    4.4702    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.9883    3.1655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760    4.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    3.4702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2989    5.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3100    4.4702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100    5.3362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5719    3.9702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1017    3.4702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9493    5.7534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6441    6.1106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8008    4.8215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420    4.4702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0420    3.4702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9883    4.7749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5719    3.9702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1760    2.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1555    4.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1555    3.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1060    4.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503    5.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6936    6.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1320    5.3154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1320    2.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6008    4.8711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8536    3.4179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7775    2.4953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5746    2.4953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8849    6.1869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9629    2.5762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5657    7.0280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2623    5.2355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9287    4.2148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1312    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4 14  1  0  0  0  0
  5 18  1  0  0  0  0
 16  6  1  1  0  0  0
  6 30  1  0  0  0  0
  7 32  1  0  0  0  0
 17  9  1  6  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 20  2  0  0  0  0
 10 21  1  0  0  0  0
 11 19  2  0  0  0  0
 11 23  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  2  0  0  0  0
 13 22  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  6  0  0  0
 15 18  1  0  0  0  0
 15 25  1  1  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  2  0  0  0  0
 23 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69137356

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
498

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAIEAAAAAAAAAAAAAAAAAWJAAAAsSAAAAAAAAFgB+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;hydrochloride

> <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;hydrochloride

> <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;hydrochloride

> <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;hydrochloride

> <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;hydrochloride

> <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;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12N5O6P.ClH/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);1H/t4-,6-,7-,10-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
XERPLZOVJVQZFA-MCDZGGTQSA-N

> <PUBCHEM_EXACT_MASS>
365.0291978

> <PUBCHEM_MOLECULAR_FORMULA>
C10H13ClN5O6P

> <PUBCHEM_MOLECULAR_WEIGHT>
365.67

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

> <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.Cl

> <PUBCHEM_CACTVS_TPSA>
155

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
365.0291978

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  20  8
10  21  8
11  19  8
11  23  8
12  22  8
12  23  8
14  24  6
15  25  5
19  21  8
21  22  8
16  6  5
17  9  6
9  19  8
9  20  8

$$$$