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INX-08189

CAT: 1410-M10937-01Size: 1 EachDry Ice: NoHazardous: No
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Description
A phosphoramidate prodrug of O-6-methyl-2-C-methyl guanosine, potent inhibitor of HCV NS5B polymerase with IC50 of 10 nM in replicon assay.
CAS Number
1234490-83-5
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
658.649
Molecular Formula
C30H39N6O9P
Notes
Research use only, not for human use.
Receptor
HCV

Chemical Information

N-(2'-C-Methyl-6-O-methyl-P-1-naphthalenyl-5'-guanylyl)-L-alanine 2,2-dimethylpropyl ester

INX-08189 has been used in trials studying the treatment of Hepatitis C, HCV (Genotype 1), and Hepatitis C Virus.

CAS Number1234490-83-5
PubChem CID46700744
IUPAC Name2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
Molecular FormulaC30H39N6O9P
Molecular Weight658.6
XLogP2.8
Topological Polar Surface Area202
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count13
Heavy Atom Count46
Formal Charge0
Complexity1100
SMILES
C[C@@H](C(=O)OCC(C)(C)C)NP(=O)(OC[C@@H]1[C@H]([C@@]([C@@H](O1)N2C=NC3=C2N=C(N=C3OC)N)(C)O)O)OC4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C30H39N6O9P/c1-17(26(38)42-15-29(2,3)4)35-46(40,45-20-13-9-11-18-10-7-8-12-19(18)20)43-14-21-23(37)30(5,39)27(44-21)36-16-32-22-24(36)33-28(31)34-25(22)41-6/h7-13,16-17,21,23,27,37,39H,14-15H2,1-6H3,(H,35,40)(H2,31,33,34)/t17-,21+,23+,27+,30+,46?/m0/s1
InChIKey
YFXGICNMLCGLHJ-RSKRLRQZSA-N
Chemical Structure
2D Structure
2D structure of N-(2'-C-Methyl-6-O-methyl-P-1-naphthalenyl-5'-guanylyl)-L-alanine 2,2-dimethylpropyl ester
CAS: 1234490-83-5
CID: 46700744
Formula: C30H39N6O9P
MW: 658.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight658.6
XLogP32.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count13
Exact Mass658.25161384
Monoisotopic Mass658.25161384
Topological Polar Surface Area202 Ų
Heavy Atom Count46
Formal Charge0
Complexity1100
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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