基本情報
- CAS
57268-80-1- 標準SMILES
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](OC=O)c3ccccc3)[C@H]2SC1- InChIKey
RRJHESVQVSRQEX-SUYBPPKGSA-N- 分子式
- C19H18N6O6S2
- 平均分子量
- 490.5 g/mol
- 単同位体質量
- 490.07292466
概要
O-formylcefamandole is a cephalosporin compound having (R)-O-formylmandelamido and N-methylthiotetrazole side groups. It is used (as the sodium salt) as a progrug for cefamandole. It has a role as an antibacterial agent and a prodrug. It is a cephalosporin and a formate ester. It is functionally related to a cefamandole. It is a conjugate acid of an O-formylcefamandole(1-).
名称と識別子
- 優先名称
- O-Formylcefamandole
- IUPAC
- (6R,7R)-7-[[(2R)-2-formyloxy-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
名称と別名
O-Formylcefamandole57268-80-1(6R,7R)-7-[(2R)-2-(formyloxy)-2-phenylacetamido]-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acidCefamandole formate(6R,7R)-7-{[(2R)-2-(formyloxy)-2-phenylacetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid(6R,7R)-7-((R)-2-(formyloxy)-2-phenylacetamido)-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-2-(formyloxy)-2-phenylacetyl]amino]-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, (6R,7R)-6beta-[(2R)-2-(formyloxy)-2-phenylacetamido]-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}ceph-3-em-4-carboxylic acidNCGC00183035-01cefamandole-nafateEINECS 260-657-63L768V9MWV
名称をさらに表示
SCHEMBL6440440CHEMBL1201218CHEBI:53654DTXSID00205891RRJHESVQVSRQEX-SUYBPPKGSA-NCEFAMANDOLE NAFATE FREE BASEEBC-27224DB14725
物性
構造計算による物性
- XLogP
- -0.3
- 極性表面積
- 207 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 11
- 回転可能結合数
- 9
- 重原子数
- 33
- 形式電荷
- 0
- 複雑度
- 838
関連反応
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