基本情報
- CAS
33014-54-9- 標準SMILES
CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](OP(=O)(O)O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O- InChIKey
DCRWHJGCOKPJBN-TWBNDLJKSA-N- 分子式
- C21H42N7O15P
- 平均分子量
- 663.6 g/mol
- 単同位体質量
- 663.24765066
概要
Dihydrostreptomycin 6-phosphate is the 6-O-phospho derivative of dihydrostreptomycin. It is functionally related to a dihydrostreptomycin. It is a conjugate base of a dihydrostreptomycin 6-phosphate(1+).
名称と識別子
- 優先名称
- Dihydrostreptomycin 6-phosphate
- IUPAC
- [(1S,2R,3S,4S,5R,6S)-2,4-bis(diaminomethylideneamino)-5-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-3,6-dihydroxycyclohexyl] dihydrogen phosphate
名称と別名
Dihydrostreptomycin 6-phosphateCHEBI:16505[(1S,2R,3S,4S,5R,6S)-2,4-bis(diaminomethylideneamino)-5-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-3,6-dihydroxycyclohexyl] dihydrogen phosphate((1S,2R,3S,4S,5R,6S)-2,4-bis(diaminomethylideneamino)-5-((2R,3R,4R,5S)-3-((2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl)oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl)oxy-3,6-dihydroxycyclohexyl) dihydrogen phosphate(1S,2R,3S,4S,5R,6S)-2,4-bis(carbamimidamido)-5-(5-deoxy-2-O-(2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl)-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyloxy)-3,6-dihydroxycyclohexyl dihydrogen phosphate(1S,2R,3S,4S,5R,6S)-2,4-bis(carbamimidamido)-5-{5-deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyloxy}-3,6-dihydroxycyclohexyl dihydrogen phosphateRefChem:133950O-2-deoxy-2--(methylamino)-alpha-L-glucopyranosyl-(1-2)-O-5-deoxy-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyl-(1-4)-N,N'-bis(aminoiminomethyl)-D-streptamine, 6-(dihydrogen phosphate)33014-54-9SCHEMBL29884916
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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