Mrv0541 02231216232D          

 32 33  0  0  1  0            999 V2000
   -2.3587  -10.2801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442  -10.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9298  -10.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2153  -10.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4992  -10.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136  -10.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281  -10.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6426  -10.6926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570  -10.2801    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    3.7695  -10.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9445   -9.5656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0715   -9.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7860  -10.2801    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    4.3735  -10.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1985   -9.5656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5005  -10.6926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2149  -10.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9294  -10.6926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6831  -10.3570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2351  -10.9701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8226  -11.6846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1582  -12.4382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0156  -11.5130    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4025  -12.0651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0556  -10.8839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3911  -10.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2116  -10.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6966  -10.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5170  -10.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610  -11.4651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5405  -11.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2050  -12.3050    0.0000 O   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  1  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  6  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  1  0  0  0
 20 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02696

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCCCCCO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H27N3O12P2/c16-6-3-1-2-4-8-27-31(23,24)30-32(25,26)28-9-10-12(20)13(21)14(29-10)18-7-5-11(19)17-15(18)22/h5,7,10,12-14,20-21H,1-4,6,8-9,16H2,(H,23,24)(H,25,26)(H,17,19,22)/t10-,12-,13+,14+/m0/s1

> <INCHI_KEY>
InChIKey=MLWJBKPFDKRHBM-SCUASFONSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
44.32457043231976

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
503.106996367

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H27N3O12P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(6-aminohexyl)oxy][({[(2S,3R,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
-3.130158705597627

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MASS>
503.3353

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.262064904733761

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.866615773707876

> <JCHEM_PKA_STRONGEST_BASIC>
10.322040722221766

> <JCHEM_POLAR_SURFACE_AREA>
227.40999999999997

> <JCHEM_REFRACTIVITY>
105.45549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6-aminohexyl)oxy({[(2S,3R,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02696

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-Aminohexyl-Uridine-C1,5'-Diphosphate

$$$$