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Home Other Building Blocks L-Alanine, N-(2'-C-methyl-6-O-methyl-P-1-naphthalenyl-5'-guanylyl)-, 2,2-dimethylpropyl ester

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

CAS No.:
1234490-83-5
Catalog Number:
AG000KKW
Molecular Formula:
C30H39N6O9P
Molecular Weight:
658.6392
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Product Description
Catalog Number:
AG000KKW
Chemical Name:
L-Alanine, N-(2'-C-methyl-6-O-methyl-P-1-naphthalenyl-5'-guanylyl)-, 2,2-dimethylpropyl ester
CAS Number:
1234490-83-5
Molecular Formula:
C30H39N6O9P
Molecular Weight:
658.6392
MDL Number:
MFCD22124897
IUPAC Name:
2,2-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
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
InChI Key:
YFXGICNMLCGLHJ-RSKRLRQZSA-N
SMILES:
COc1nc(=N)[nH]c2c1ncn2[C@@H]1O[C@@H]([C@H]([C@@]1(C)O)O)COP(=O)(Oc1cccc2c1cccc2)N[C@H](C(=O)OCC(C)(C)C)C
UNII:
62F4AD749Y
Properties
Complexity:
1100  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
5  
Defined Bond Stereocenter Count:
0
Exact Mass:
658.252g/mol
Formal Charge:
0
Heavy Atom Count:
46  
Hydrogen Bond Acceptor Count:
14  
Hydrogen Bond Donor Count:
4  
Isotope Atom Count:
0
Molecular Weight:
658.649g/mol
Monoisotopic Mass:
658.252g/mol
Rotatable Bond Count:
13  
Topological Polar Surface Area:
202A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8  
Literature
Title Journal
Effects of BMS-986094, a Guanosine Nucleotide Analogue, on Mitochondrial DNA Synthesis and Function. Toxicological sciences : an official journal of the Society of Toxicology 20161001
Synthesis and evaluation against hepatitis C virus of 7-deaza analogues of 2'-C-methyl-6-O-methyl guanosine nucleoside and L-Alanine ester phosphoramidates. Bioorganic & medicinal chemistry letters 20130401
Phosphorodiamidates as a promising new phosphate prodrug motif for antiviral drug discovery: application to anti-HCV agents. Journal of medicinal chemistry 20111222
Dual pro-drugs of 2'-C-methyl guanosine monophosphate as potent and selective inhibitors of hepatitis C virus. Bioorganic & medicinal chemistry letters 20111001
Activity and the metabolic activation pathway of the potent and selective hepatitis C virus pronucleotide inhibitor PSI-353661. Antiviral research 20110801
INX-08189, a phosphoramidate prodrug of 6-O-methyl-2'-C-methyl guanosine, is a potent inhibitor of hepatitis C virus replication with excellent pharmacokinetic and pharmacodynamic properties. Antimicrobial agents and chemotherapy 20110501
Design, synthesis and evaluation of a novel double pro-drug: INX-08189. A new clinical candidate for hepatitis C virus. Bioorganic & medicinal chemistry letters 20100815
Properties