Mrv0541 02231216472D          

 26 28  0  0  1  0            999 V2000
   -7.2751    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5606    2.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8461    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1317    2.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4172    1.7832    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8297    1.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0047    2.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7027    1.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9883    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2738    1.3707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5201    1.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681    1.0931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3806    0.3787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0450   -0.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876    0.5502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8007   -0.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1476    1.1794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4044    0.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1581    0.9018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    1.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649    1.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100    2.6785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620    3.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    3.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6239    2.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    2.1639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  6  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  1  0  0  0
 12 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03230

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCO[P@@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C13H20N5O7P/c1-2-3-23-26(21,22)24-4-7-9(19)10(20)13(25-7)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13,19-20H,2-4H2,1H3,(H,21,22)(H2,14,15,16)/t7-,9-,10+,13+/m0/s1

> <INCHI_KEY>
InChIKey=XAMXMSZRQHPMRX-UFAOYGAJSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
35.70092003384248

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
389.110034531

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H20N5O7P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(propoxy)phosphinic acid

> <ALOGPS_LOGP>
-2.41

> <JCHEM_LOGP>
-3.436389046757827

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MASS>
389.301

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.457192455479003

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9159307734769175

> <JCHEM_PKA_STRONGEST_BASIC>
4.988808153426726

> <JCHEM_POLAR_SURFACE_AREA>
175.07000000000002

> <JCHEM_REFRACTIVITY>
87.8234

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03230

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Adenosine-5'-Propylphosphate

$$$$