Mrv0541 02231216162D          

 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 O   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>
DB02527

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
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

> <INCHI_KEY>
InChIKey=IVOMOUWHDPKRLL-ASCDQALMSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
28.20771219542728

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
329.052519653

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12N5O6P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(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}]dioxaphosphinin-2-one

> <ALOGPS_LOGP>
-2.29

> <JCHEM_LOGP>
-3.8156193828927596

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MASS>
329.2059

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.588619411090352

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.832885037956573

> <JCHEM_PKA_STRONGEST_BASIC>
4.988744517518146

> <JCHEM_POLAR_SURFACE_AREA>
154.84

> <JCHEM_REFRACTIVITY>
70.28950000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclic amp

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02527

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cyclic Adenosine Monophosphate

$$$$