3''-Phosphoryldihydrostreptomycin
基本情報
- CAS
33419-36-2- 標準SMILES
CNC1C(OC2C(OC3C(O)C(O)C(N=C(N)N)C(O)C3N=C(N)N)OC(C)C2(O)CO)OC(CO)C(O)C1OP(=O)(O)O- InChIKey
ISHZQVDNXXXTHD-UHFFFAOYSA-N- 分子式
- C21H42N7O15P
- 平均分子量
- 663.6 g/mol
- 単同位体質量
- 663.24765066
概要
produced by inactivating enzyme of Erwinia carotovora
名称と識別子
- 優先名称
- 3''-Phosphoryldihydrostreptomycin
- IUPAC
- [2-[2-[2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-4-yl] dihydrogen phosphate
名称と別名
3''-Phosphoryldihydrostreptomycin33419-36-2RefChem:901983''-PPDHSMO-2-deoxy-2-(methylamino)-3-O-phosphono-alpha-L-glucopyranosyl-(l-2)-O-5-deoxy-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyl-(1-6)-N,N'-bis(aminoiminomethyl)-D-streptamineUNII-39D6G5DVI6[2-[2-[2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-4-yl] dihydrogen phosphateDTXSID50955036DB-225320[2-[2-[2,4-Bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methylaminooxan-4-yl] dihydrogen phosphateN,N'-[4-({5-Deoxy-2-O-[2-deoxy-2-(methylamino)-3-O-phosphonohexopyranosyl]-3-C-(hydroxymethyl)pentofuranosyl}oxy)-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine
データベース識別子
- CAS
33419-36-2- PubChem CID
- 193694
物性
構造計算による物性
- XLogP
- -11.6
- 極性表面積
- 386 Ų
- 水素結合供与体数
- 14
- 水素結合受容体数
- 18
- 回転可能結合数
- 11
- 重原子数
- 44
- 形式電荷
- 0
- 複雑度
- 1,080
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