Sofosbuvir 3',5'-Bis-(S)-phosphate

Category	Hepatitis C Virus (HCV)
CAS	1337482-17-3
Description	Sofosbuvir 3',5'-Bis-(S)-phosphate, an impurity of PSI-7977, which is a prodrug that is metabolized to the active antiviral agent 2'-deoxy-2'-α-fluoro-β-C-methyluridine-5'-monophosphate and is currently being investigated in phase 3 clinical trials for the treatment of hepatitis C. Studies have profiled PSI-7977 as a nucleotide inhibitor of hepatitis C virus, exerting selective inhibitory effects towards HCV NS5B polymerase.

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Synonyms	(2S)-Isopropyl 2-(((((2R,3R,4R,5R)-5-(2,4-Dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-fluoro-2-((((R)-(((S)-1-isopropoxy-1-oxopropan-2-yl)amino)(phenoxy)phosphoryl)oxy)methyl)-4-methyltetrahydrofuran-3-yl)oxy)(phenoxy)phosphoryl)amino)propanoate
IUPAC Name	propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-3-[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
Molecular Weight	798.69
Molecular Formula	C34H45FN4O13P2
Canonical SMILES	CC(C)OC(=O)C(C)NP(=O)(OCC1C(C(C(O1)N2C=CC(=O)NC2=O)(C)F)OP(=O)(NC(C)C(=O)OC(C)C)OC3=CC=CC=C3)OC4=CC=CC=C4
InChI	InChI=1S/C34H45FN4O13P2/c1-21(2)47-30(41)23(5)37-53(44,50-25-14-10-8-11-15-25)46-20-27-29(34(7,35)32(49-27)39-19-18-28(40)36-33(39)43)52-54(45,51-26-16-12-9-13-17-26)38-24(6)31(42)48-22(3)4/h8-19,21-24,27,29,32H,20H2,1-7H3,(H,37,44)(H,38,45)(H,36,40,43)/t23-,24-,27+,29+,32+,34+,53?,54?/m0/s1
InChIKey	WVORGVRHMQFKTN-ACVYKXDBSA-N
Purity	98.77%
Solubility	Soluble in DMSO
Appearance	Light yellow to yellow (Solid)
Storage	Powder: -20°C: 3 years 4°C: 2 years In solvent: -80°C: 6 months -20°C: 1 month
Complexity	1460
Exact Mass	798.24423966
Target	HCV
XLogP3-AA	3.6