Umifenovir hydrochloride monohydrate
基本情報
- CAS
131707-23-8- 標準SMILES
CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12.Cl.O- InChIKey
PLWQHPWNKPKQJT-UHFFFAOYSA-N- 分子式
- C22H28BrClN2O4S
- 平均分子量
- 531.9 g/mol
- 単同位体質量
- 530.06417
名称と識別子
- 優先名称
- Umifenovir hydrochloride monohydrate
- IUPAC
- ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate;hydrate;hydrochloride
- 英語名
- 1H-Indole-3-carboxylicacid,6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(phenylthio)methyl]-,ethyl ester, hydrochloride, hydrate (1:1:1)
- 分子式
- C22H28BrClN2O4S
- 分子量
- 531.89
名称と別名
868364-57-2Umifenovir hydrochloride monohydrateArbidol Hydrochloride monohydrateYFE0A1FOSX1H-Indole-3-carboxylic acid, 6-bromo-4-((dimethylamino)methyl)-5-hydroxy-1-methyl-2-((phenylthio)methyl)-, ethyl ester, hydrochloride, hydrate (1:1:1)RefChem:1930391H-INDOLE-3-CARBOXYLIC ACID, 6-BROMO-4-((DIMETHYLAMINO)METHYL)-5-HYDROXY-1-METHYL-2-((PHENYLTHIO)METHYL)-, ETHYL ESTER, MONOHYDROCHLORIDE, MONOHYDRATEUNII-YFE0A1FOSXEthyl 6-bromo-4-((dimethylamino)methyl)-5-hydroxy-1-methyl-2-((phenylthio)methyl)-1H-indole-3-carboxylate hydrochloride hydrateUmifenovir (hydrochloride)MC-2001H-Indole-3-carboxylic acid, 6-bromo-4-((dimethylamino)methyl)-5-hydroxy-1-methyl-2-((phenylthio)methyl)-, ethyl ester, monohydrochloride, monohydrate (9ci)
名称をさらに表示
SFUMKIAZFBWAMP-FLAXPJCKSA-N1H-Indole-3-carboxylicacid,6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(phenylthio)methyl]-,ethyl ester, hydrochloride, hydrate (1:1:1)
MC-101orb1740987SCHEMBL1997644SCHEMBL29355329DTXSID00927324WLZ5382PLWQHPWNKPKQJT-UHFFFAOYSA-NGLXC-05102
データベース識別子
- CAS
131707-23-8、868364-57-2- PubChem CID
- 131410
- DTXSID
DTXSID00927324- UNII
- YFE0A1FOSX
物性
構造計算による物性
- 極性表面積
- 81 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 6
- 回転可能結合数
- 8
- 重原子数
- 31
- 形式電荷
- 0
- 複雑度
- 546
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