Mrv1909 11231916212D          

 31 32  0  0  0  0            999 V2000
    2.2503   -3.0499    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4813    1.3112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355    3.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5450    2.2656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732    0.3069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938   -2.2657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6284   -1.3431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0575    3.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0575    1.1320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0344   -2.7936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066   -3.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660   -3.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1333    0.9709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1333   -0.3568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6284    1.1320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3431   -0.1055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230    1.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9303    1.9253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1866    2.7096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9140    0.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9140   -0.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3481    0.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230   -1.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938    2.8797    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9303   -1.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6284   -0.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503    3.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3431    0.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1866   -2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6284    1.6435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7860   -0.3612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  2  0  0  0  0
 18  2  1  6  0  0  0
 19  3  1  6  0  0  0
 24  4  1  1  0  0  0
  5 22  2  0  0  0  0
  6 29  1  0  0  0  0
  7 26  2  0  0  0  0
  8 27  1  0  0  0  0
  9 28  2  0  0  0  0
 13 17  1  0  0  0  0
 13 20  1  0  0  0  0
 13 22  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 20  1  0  0  0  0
 15 28  1  0  0  0  0
 15 30  1  0  0  0  0
 16 26  1  0  0  0  0
 16 28  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  2  0  0  0  0
 21 26  1  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03022

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1C2=C(N(CCCOP(O)(O)=O)C(=O)N2C[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N([H])C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H21N4O11P/c18-5-7(20)9(21)6(19)4-17-10-8(11(22)15-12(23)14-10)16(13(17)24)2-1-3-28-29(25,26)27/h6-7,9,18-21H,1-5H2,(H2,25,26,27)(H2,14,15,22,23)/t6-,7-,9+/m1/s1

> <INCHI_KEY>
KPHFGOGGKPGLTM-BHNWBGBOSA-N

> <FORMULA>
C13H21N4O11P

> <MOLECULAR_WEIGHT>
440.2998

> <EXACT_MASS>
440.094444046

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.895589728114935

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-{2,6,8-trioxo-9-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,3,6,7,8,9-hexahydro-1H-purin-7-yl}propoxy)phosphonic acid

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
-4.431655946666666

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.690591822133382

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7637754761108921

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9741788129840154

> <JCHEM_POLAR_SURFACE_AREA>
229.43

> <JCHEM_REFRACTIVITY>
101.63239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-{[4-(benzyloxy)-3,5-dimethoxyphenyl]formamido}-2-hydroxy-4-phenylbutyl)-3-(1,3-dioxoisoindol-2-yl)-N-{2-[(5S)-hexahydro-2H-1,3-benzodioxol-5-yl]ethyl}propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03022

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02990

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[2,6,8-Trioxo-9-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3H-purin-7-yl]propyl dihydrogen phosphate

$$$$