Mrv0541 02231216502D          

 55 59  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
DB03280

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CN([C@H]2C[C@@H](O)[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P@@](O)(=O)O[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]3O[C@H]([C@H](O)[C@H]3O)N3C=NC4=C3N=CN=C4N)O2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30N7O23P5/c1-8-3-26(20(32)25-18(8)31)12-2-9(28)10(45-12)4-43-51(33,34)47-53(37,38)49-55(41,42)50-54(39,40)48-52(35,36)44-5-11-14(29)15(30)19(46-11)27-7-24-13-16(21)22-6-23-17(13)27/h3,6-7,9-12,14-15,19,28-30H,2,4-5H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,22,23)(H,25,31,32)/t9-,10+,11+,12-,14+,15-,19-/m1/s1

> <INCHI_KEY>
InChIKey=JCFDSPQTEMXXLO-MZWJRZEOSA-N

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
69.53624367974564

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
891.008112861

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H30N7O23P5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[({[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]({[(2S,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphinic acid

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
-8.392759202187843

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MASS>
891.3541

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.1832426728753918

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.4180819930953299

> <JCHEM_PKA_STRONGEST_BASIC>
5.000029827275157

> <JCHEM_POLAR_SURFACE_AREA>
440.05999999999995

> <JCHEM_REFRACTIVITY>
169.19310000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy[(2S,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03280

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
P1-(5'-Adenosyl)P5-(5'-Thymidyl)Pentaphosphate

$$$$