기본 정보
- CAS
10023-48-0- 표준 SMILES
Cc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(N)n1- InChIKey
HZSAJDVWZRBGIF-UHFFFAOYSA-O- 분자식
- C12H18N4O4PS+
- 평균 분자량
- 345.34 g/mol
- 단동위원소 질량
- 345.07808911
개요
Thiamine(1+) monophosphate is a thiamine phosphate that is thiamin(1+) in which the hydroxy group is replaced by a phosphate group. It has a role as an Arabidopsis thaliana metabolite, a mammalian metabolite, a mouse metabolite, a Saccharomyces cerevisiae metabolite, a plant metabolite, an Escherichia coli metabolite and a human metabolite. It is a thiamine phosphate and a vitamin B1. It is a conjugate acid of a thiamine(1+) monophosphate(1-).
이름 및 식별자
- 우선 이름
- 3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]thiazolium
- IUPAC
- 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate
- 영어명
- 3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]thiazolium
- 분자식
- C12H18N4O4PS+
- 분자량
- 345.33
이름 및 동의어
3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]thiazolium3-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(2-(phosphonooxy)ethyl)thiazoliumRefChem:488545thiamin phosphate10023-48-0thiamin monophosphateThMPPhosphothiaminumTiamina monofosfato3-((4-Amino-2-methylpyrimidin-5-yl)methyl)-4-methyl-5-(2-(phosphonooxy)ethyl)thiazol-3-ium2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphateTPS
이름 더 보기
Thiazolium,3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]-2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl}ethyl hydrogen phosphate
NCGC00164500-01Aneurine monophosphateThiamin dihydrogenphosphatebmse000699SCHEMBL94444Aneurin-monophosphorsaeureesterCHEBI:9533GTPL4580
물성
구조 계산 물성
- XLogP
- -0.1
- 극성 표면적
- 151 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 22
- 형식 전하
- 1
- 복잡도
- 413
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
Physical DescriptionSolid
Collision Cross Section
172.53 Ų [M+H]+ [CCS Type: DT; Method: stepped-field]
169.7 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
174.3 Ų [M+Na-2H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
177.4 Ų [M+Na]+
물리화학적 성질
- 밀도
- 1.61 at · 1.61 at 20℃
- 증기압
- 0.001 · 0.001-0.007Pa at 20-50℃
- 용해도
- 메탄올(약간 용해됨), 물(약간 용해됨)
- 물리적 상태
- 고체
- LogP
- -3.1 · -3.1-0.39 at 20℃
- 표면장력
- 62.9 mN/m · 62.9mN/m at 999.6mg/L and 20℃
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 InformationStatus: Active Update: 23-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24089
Hazard Classes and CategoriesSkin Sens. 1 (100%)
안전 데이터
- 신호 어
- Warning
- 유해·위험 문구
- 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H317
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
Metabolite PathwaysThiamine Metabolism
공급사6 곳
湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
sgtlifesciences pvt ltd+91-8790379245 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
BOC Sciences+1-631-485-4226 · [email protected]
重庆卡兰医药有限公司[email protected]
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