Mrv0541 02231215432D          

 22 25  0  0  1  0            999 V2000
   -2.8385    0.0117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538    0.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8823    1.0736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977    1.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846    0.7765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    4.1648   -0.9672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345   -1.8857    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 20 19  1  6  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  6  0  0  0
M  END
> <DATABASE_ID>
DB01790

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@H]1O[C@@H]2CO[P@](O)(=S)O[C@@H]2[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N5O5PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(19-10)1-18-21(17,22)20-7/h2-4,6-7,10,16H,1H2,(H,17,22)(H2,11,12,13)/t4-,6+,7+,10+,21+/m1/s1

> <INCHI_KEY>
InChIKey=SMPNJFHAPJOHPP-BTQOAJACSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
30.52523679932425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
345.029675721

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12N5O5PS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4aR,6S,7S,7aR)-6-(6-amino-9H-purin-9-yl)-2,7-dihydroxy-hexahydro-1,3,5,2$l^{5}-furo[3,2-d][1,3,2$l^{5}]dioxaphosphinine-2-thione

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
-2.913026054479592

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MASS>
345.272

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.604787815191255

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.891342031639451

> <JCHEM_PKA_STRONGEST_BASIC>
4.988790562833661

> <JCHEM_POLAR_SURFACE_AREA>
137.77

> <JCHEM_REFRACTIVITY>
78.2804

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4aR,6S,7S,7aR)-6-(6-aminopurin-9-yl)-2,7-dihydroxy-tetrahydro-4H-1,3,5,2$l^{5}-furo[3,2-d][1,3,2$l^{5}]dioxaphosphinine-2-thione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01790

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Sp-Adenosine-3',5'-Cyclic-Monophosphorothioate

$$$$