기본 정보
- CAS
582-36-5- 표준 SMILES
Cc1ncc(C[n+]2csc(CCO)c2C)c(=O)[nH]1.[Cl-]- InChIKey
RNUAEUWXRHCGKX-UHFFFAOYSA-N- 분자식
- C12H16ClN3O2S
- 평균 분자량
- 301.79 g/mol
- 단동위원소 질량
- 301.0651756
개요
Oxythiamine chloride is a organic chloride salt having oxythiamine as the counterion. It has a role as an antimetabolite and a vitamin B1 antagonist. It contains an oxythiamine(1+).
이름 및 식별자
- 우선 이름
- Hydroxythiamine
- IUPAC
- 5-[[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methyl-1H-pyrimidin-6-one chloride
- 영어명
- 5-(2-hydroxyethyl)-3-(4-hydroxy-2-methylpyrimidin-5-ylmethyl)-4-methylthiazolium chloride
- 분자식
- C12H16ClN3O2S
- 분자량
- 301.79234
이름 및 동의어
HydroxythiamineOxythiamine chloride582-36-54-HydroxythiamineOxythiamine (chloride)WZJ9E9JTCY5-[[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methyl-1H-pyrimidin-6-one;chlorideNSC-56348Thiazolium,3-[(3,4-dihydro-2-methyl-4-oxo-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl-5-(2-Hydroxyethyl)-3-(4-hydroxy-2-methylpyrimidin-5-ylmethyl)-4-methylthiazolium chlorideUNII-WZJ9E9JTCYEINECS 209-483-4
이름 더 보기
Thiamine 4-Hydroxy5-[[5-(2-hydroxyethyl)-4-methyl-thiazol-3-ium-3-yl]methyl]-2-methyl-1H-pyrimidin-6-one chloride5-[[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methyl-1H-pyrimidin-6-one chloride
NSC 56348OXYTHIAMINE [MI]SCHEMBL244784SCHEMBL244785orb2565599SCHEMBL15065461CHEBI:78246DTXSID001365893
데이터베이스 식별자
물성
구조 계산 물성
- 극성 표면적
- 93.8 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 19
- 형식 전하
- 0
- 복잡도
- 395
화학 및 산업
공급사2 곳
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
추가 설명
정의ChEBI: A organic chloride salt having oxythiamine as the counterion.
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