DQ 2556
기본 정보
- CAS
102253-70-3- 표준 SMILES
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(-c4cnco4)cc3)CS[C@H]12)c1csc(N)n1- InChIKey
IWIVCNVLSKNJJS-IFVXKBPSSA-N- 분자식
- C22H19N7O6S2
- 평균 분자량
- 541.6 g/mol
- 단동위원소 질량
- 541.0838237
개요
structure given in first source
이름 및 식별자
- 우선 이름
- DQ 2556
- IUPAC
- (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
이름 및 동의어
DQ 2556RefChem:135748Pyridinium, 1-((7-(((2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-2-carboxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)methyl)-4-(5-oxazolyl)-, hydroxide, inner salt, (6R-(6alpha,7beta(Z)))-DQ-2556102253-70-3UNII-FL4GP959ZVFL4GP959ZV(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylateSCHEMBL8874285DTXSID001026338Pyridinium, 1-[[(6R,7R)-7-[[(2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-4-(5- oxazolyl)-, inner salt;Pyridinium, 1-[[(6R,7R)-7-[[(2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-4-(5- oxazolyl)-, inner saltPyridinium, 1-((7-(((2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-2-carboxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)methyl)-4-(5-oxazolyl)-, hydroxide, inner salt, (6R-(6-alpha,7-beta(Z)))-
데이터베이스 식별자
- CAS
102253-70-3- PubChem CID
- 6917924
- DTXSID
DTXSID001026338
물성
구조 계산 물성
- XLogP
- 0.3
- 극성 표면적
- 233 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 12
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 37
- 형식 전하
- 0
- 복잡도
- 983
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