기본 정보
- CAS
136-08-3- 표준 SMILES
Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)([O-])O)c2C)c(N)n1- InChIKey
AYEKOFBPNLCAJY-UHFFFAOYSA-N- 분자식
- C12H18N4O7P2S
- 평균 분자량
- 424.31 g/mol
- 단동위원소 질량
- 424.03714409
개요
Thiamine(1+) diphosphate(1-) is an ammonium betaine that is the conjugate base of thiamine(1+) diphosphate arising from the deprotonation of one of the hydroxy groups of the terminal phosphate group. It has a role as a Saccharomyces cerevisiae metabolite and a human metabolite. It is a thiamine phosphate, a vitamin B1 and an ammonium betaine. It is a conjugate base of a thiamine(1+) diphosphate. It is a conjugate acid of a thiamine(1+) diphosphate(3-).
이름 및 식별자
- 우선 이름
- Thiamine Pyrophosphate
- IUPAC
- [2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] hydrogen phosphate
이름 및 동의어
136-09-4DTXSID101335762Pyrophosphate, thiamine2-(3-((4-amino-2-methyl-pyrimidin-5-yl)methyl)-4-methyl-thiazol-3-ium-5-yl)ethyl phosphono hydrogen phosphate;chloride3-((4-amino-2-methylpyrimidin-5-yl)methyl)-5-(2-((hydroxy(phosphonooxy)phosphoryl)oxy)ethyl)-4-methyl-1,3-thiazol-3-iumRefChem:189243DTXCID001765594205-230-7Thiamine Pyrophosphatethiamin pyrophosphatethiamine diphosphatethiamine(1+) diphosphate(1-)
이름 더 보기
thiamin diphosphate[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] hydrogen phosphate2-[3-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazoniol-5-yl]ethyl dihydrogen diphosphateThiamine Impurity 20EINECS 205-230-7Co-Zymase II2-(3-((4-Amino-2-methylpyrimidin-5-yl)methyl)-4-methyl-1,3-thiazoniol-5-yl)ethyl dihydrogen diphosphateThiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(4,6,6-trihydroxy-3,5-dioxa-4,6-diphosphahex-1-yl)-, hydroxide, inner salt, P,P'-dioxide
데이터베이스 식별자
- CAS
136-08-3、136-09-4- PubChem CID
- 5431
- ChEMBL
물성
구조 계산 물성
- XLogP
- -1.2
- 극성 표면적
- 200 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 11
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 26
- 형식 전하
- 0
- 복잡도
- 565
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
유해성 정보
Regulatory InformationREACH registered substance: 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazoniol-5-yl]ethyl dihydrogen diphosphate (EC: 205-230-7)
Hazard Classes and CategoriesSkin Sens. 1 (100%)
화학 및 산업
약리 정보
MeSH Pharmacological ClassificationA group of water-soluble vitamins, some of which are COENZYMES.
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