Yimitasvir diphosphate

Category	Hepatitis C Virus (HCV)
CAS	1959593-63-5

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Product Information

Synonyms	Yimitasvir phosphate;DAG181 diphosphate;DAG-181 diphosphate;7HJK69JC34;1959593-63-5;UNII-7HJK69JC34;Emitasvir Phosphate;Yimitasvir phosphate [WHO-DD];CHEMBL5095204;CARBAMIC ACID, N-((1S)-2-METHYL-1-(((2S)-2-(5-(4-((1S,4R)-1,2,3,4-TETRAHYDRO-8-(2-((2S)-1-((2S)-2-((METHOXYCARBONYL)AMINO)-3-METHYL-1-OXOBUTYL)-2-PYRROLIDINYL)-1H-BENZIMIDAZOL-6-YL)-1,4-METHANONAPHTHALEN-5-YL)PHENYL)-1H-IMIDAZOL-2-YL)-1-PYRROLIDINYL)CARBONYL)PROPYL)-, METHYL ESTER, DIPHOSPHORIC ACID;CARBAMIC ACID, N-((1S)-2-METHYL-1-(((2S)-2-(5-(4-((1S,4R)-1,2,3,4-TETRAHYDRO-8-(2-((2S)-1-((2S)-2-((METHOXYCARBONYL)AMINO)-3-METHYL-1-OXOBUTYL)-2-PYRROLIDINYL)-1H-BENZIMIDAZOL-6-YL)-1,4-METHANONAPHTHALEN-5-YL)PHENYL)-1H-IMIDAZOL-2-YL)-1-PYRROLIDINYL)CARBONYL)PROPYL)-, METHYL ESTER, PHOSPHATE (1:2);Methyl ((S)-1-((S)-2-(6-((1R,4S)-8-(4-(2-((S)-1-((methoxycarbonyl)-L-valyl)pyrrolidin-2-yl)-1H-imidazol-5-yl)phenyl)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-yl)-1H-benzo[d]imidazol-2-yl)pyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl)carbamate bis(phosphate);
IUPAC Name	methyl N-[(2S)-1-[(2S)-2-[5-[4-[(1R,8S)-6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;phosphoric acid
Molecular Weight	1051.03
Molecular Formula	C49H64N8O14P2
Canonical SMILES	COC(N[C@@H](C(C)C)C(N1[C@@H](CCC1)C2=NC3=CC=C(C4=C5C([C@H]6C[C@@H]5CC6)=C(C7=CC=C(C8=CN=C([C@H]9N(CCC9)C([C@H](C(C)C)NC(OC)=O)=O)N8)C=C7)C=C4)C=C3N2)=O)=O.O=P(O)(O)O.O=P(O)(O)O
InChI	InChI=1S/C49H58N8O6.2H3O4P/c1-26(2)42(54-48(60)62-5)46(58)56-21-7-9-38(56)44-50-25-37(53-44)29-13-11-28(12-14-29)33-18-19-34(41-32-16-15-31(23-32)40(33)41)30-17-20-35-36(24-30)52-45(51-35)39-10-8-22-57(39)47(59)43(27(3)4)55-49(61)63-6;21-5(2,3)4/h11-14,17-20,24-27,31-32,38-39,42-43H,7-10,15-16,21-23H2,1-6H3,(H,50,53)(H,51,52)(H,54,60)(H,55,61);2(H3,1,2,3,4)/t31-,32+,38+,39+,42+,43+;;/m1../s1
InChIKey	KRUXCUGAHYWSKK-RTNSEEPCSA-N
Appearance	Solid
Storage	4°C, sealed storage, away from moisture *In solvent : -80°C, 6 months; -20°C, 1 month (sealed storage, away from moisture)