Mrv0541 02231216582D          

 27 29  0  0  1  0            999 V2000
   -7.3890    5.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4752    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8078    3.7180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8940    2.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6477    2.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5614    1.7415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7545    1.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3420    2.2844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5215    2.3706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1090    3.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3020    2.9136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6889    3.4656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2158    2.0931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5013    1.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868    2.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724    1.6806    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4849    0.9661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6599    2.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579    1.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6434    1.6806    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710    2.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309    0.9661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0559    2.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9695    1.7575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3151    3.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0688    2.7113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2289    3.8673    0.0000 N   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
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  1  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 13 24  1  0  0  0  0
  9 24  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  2 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03491

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=C(N=CN2[C@H]2C[C@@H](O)[C@H](CO[P@](O)(=O)OP(O)(O)=O)O2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5O10P2/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6-/m1/s1

> <INCHI_KEY>
InChIKey=CIKGWCTVFSRMJU-NGJCXOISSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
34.00623701254177

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
427.029414749

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15N5O10P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2S,3R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-1.45

> <JCHEM_LOGP>
-2.5611770146083956

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MASS>
427.2011

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2008359291968604

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9740907803949175

> <JCHEM_PKA_STRONGEST_BASIC>
1.3564172394468466

> <JCHEM_POLAR_SURFACE_AREA>
228.04999999999995

> <JCHEM_REFRACTIVITY>
84.85619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2S,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03491

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2'-Deoxyguanosine-5'-Diphosphate

$$$$