Mrv1909 12101923392D          

 32 33  0  0  0  0            999 V2000
    2.6539   -3.1233    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776    1.4079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319    3.4202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7695    0.4036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1412    2.3622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0320   -1.2464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6539    3.9306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465   -2.9531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4611    1.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4837   -3.9306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4611   -3.2934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240   -2.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5369    1.0676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5369   -0.2602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0320    1.2287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7467   -0.0088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2806    1.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5266    2.0219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3176    0.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -0.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7828    2.8062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0554    0.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2806   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5902    2.9763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5266   -1.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0320   -0.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7828   -1.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7467    0.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5902   -2.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0320    1.7402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1896   -0.2645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  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
 21  3  1  6  0  0  0
  4 22  2  0  0  0  0
 24  5  1  1  0  0  0
  6 26  2  0  0  0  0
  7 28  1  0  0  0  0
  8 30  1  0  0  0  0
  9 29  2  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 13 22  1  0  0  0  0
 14 20  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  0  0  0  0
 15 31  1  0  0  0  0
 16 26  1  0  0  0  0
 16 29  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 20 26  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02135

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1C2=C(N(CCCCOP(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/C14H23N4O11P/c19-6-8(21)10(22)7(20)5-18-11-9(12(23)16-13(24)15-11)17(14(18)25)3-1-2-4-29-30(26,27)28/h7-8,10,19-22H,1-6H2,(H2,26,27,28)(H2,15,16,23,24)/t7-,8-,10+/m1/s1

> <INCHI_KEY>
VBXZSBKAJFXURR-MRTMQBJTSA-N

> <FORMULA>
C14H23N4O11P

> <MOLECULAR_WEIGHT>
454.3264

> <EXACT_MASS>
454.11009411

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
40.86202418874426

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.38

> <JCHEM_LOGP>
-3.914293275666667

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.723392982734285

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8051763585933827

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9741788129840154

> <JCHEM_POLAR_SURFACE_AREA>
229.43

> <JCHEM_REFRACTIVITY>
106.27699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-thiocitrulline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02135

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03118

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-deoxy-1-{2,6,8-trioxo-7-[4-(phosphonooxy)butyl]-1,2,3,6,7,8-hexahydro-9H-purin-9-yl}-D-arabinitol

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

$$$$