Name: (1R,4S)-Yimitasvir diphosphate
Rating: 5 (10 reviews)

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HIT ID:HIT218852337
Cas No:2734870-15-4
常用名:(1R,4S)-Yimitasvir diphosphate
别名:(1R,4S)-Emitasvir diphosphate, (1R,4S)-DAG-181 diphosphate
别名:(1R,4S)-Emitasvir diphosphate, (1R,4S)-DAG-181 diphosphate
IUPAC:methyl N-[(2S)-1-[(2S)-2-{6-[(1R,8S)-6-(4-{2-[(2S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl}phenyl)tricyclo[6.2.1.0^{2,7}]undeca-2,4,6-trien-3-yl]-1H-1,3-benzodiazol-2-yl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate; bis(phosphoric acid)
IUPAC:methyl N-[(2S)-1-[(2S)-2-{6-[(1R,8S)-6-(4-{2-[(2S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl}phenyl)tricyclo[6.2.1.0^{2,7}]undeca-2,4,6-trien-3-yl]-1H-1,3-benzodiazol-2-yl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate; bis(phosphoric acid)
InChI key:KRUXCUGAHYWSKK-ZHMFATAFSA-N

分子式:C49H64N8O14P2
分子量:1051.041
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:OP(O)(O)=O.OP(O)(O)=O.[H][C@]12CC[C@]([H])(C1)c1c2c(ccc1-c1ccc2nc([nH]c2c1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C)-c1ccc(cc1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
SMILES:OP(O)(O)=O.OP(O)(O)=O.[H][C@]12CC[C@]([H])(C1)c1c2c(ccc1-c1ccc2nc([nH]c2c1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C)-c1ccc(cc1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C

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