기본 정보
- CAS
34291-03-7- 표준 SMILES
NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]1O- InChIKey
XEQLFNPSYWZPOW-HBYCGHPUSA-N- 분자식
- C21H41N5O12
- 평균 분자량
- 555.6 g/mol
- 단동위원소 질량
- 555.27517176
개요
Butirosin B is a butirosin that consists of neamine in which is substituted at position 2 by a beta-D-ribofuranosyl and at position 4 by an (S)-2-hydroxy-4-aminobutyryl group. It has a role as an antimicrobial agent. It is functionally related to a neamine. It is a conjugate base of a butirosin B(4+).
이름 및 식별자
- 우선 이름
- Butirosin B
- IUPAC
- (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide
- 현지명
- 부티로신B
- 영어명
- butirosin B
- 분자식
- C21H41N5O12
- 분자량
- 555.57654
이름 및 동의어
Butirosin BAmbutyrosin BButyrosin B34291-03-7BC4D059GIGCHEBI:65110DTXSID501336431(2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl)oxy]-2-hydroxy-3-(beta-D-ribofuranosyloxy)cyclohexyl]-2-hydroxybutanamide(2S)-4-amino-N-((1R,2S,3R,4R,5S)-5-amino-4-((2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl)oxy)-2-hydroxy-3-(beta-D-ribofuranosyloxy)cyclohexyl)-2-hydroxybutanamideRefChem:122162DTXCID501766630(2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide
이름 더 보기
부티로신BAmikacin impurity 25N1-[(S)-4-Amino-2-hydroxy-1-oxobutyl]-4-O-(2,6-diamino-2,6-dideoxy-α-D-glucopyranosyl)-5-O-(β-D-ribofuranosyl)-2-deoxy-D-streptamine
UNII-BC4D059GIGBUTIROSIN B [MI]SCHEMBL2245015CHEMBL3301870C17586Q27133658D-STREPTAMINE, O-2,6-DIAMINO-2,6-DIDEOXY-.ALPHA.-D-GLUCOPYRANOSYL-(1->4)-O-(.BETA.-D-RIBOFURANOSYL-(1->5))-N1-((2S)-4-AMINO-2-HYDROXY-1-OXOBUTYL)-2-DEOXY-
물성
구조 계산 물성
- XLogP
- -7.3
- 극성 표면적
- 312 Ų
- 수소 결합 공여자 수
- 12
- 수소 결합 수용자 수
- 16
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 38
- 형식 전하
- 0
- 복잡도
- 772
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Antibiotics
물리화학적 성질
- 산도 계수 (pKa)
- 5.3 · pKa (water): 5.3, 7.1, 8.6, 9.8(at 25℃)
화학 및 산업
약리 정보
MeSH Pharmacological ClassificationSubstances that inhibit the growth or reproduction of BACTERIA.
추가 설명
정의ChEBI: A butirosin that consists of neamine in which is substituted at position 2 by a beta-D-ribofuranosyl and at position 4 by an (S)-2-hydroxy-4-aminobutyryl group.
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