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-O- 분자식
- C12H19N4O7P2S+
- 평균 분자량
- 425.32 g/mol
- 단동위원소 질량
- 425.04441963
개요
Thiamine(1+) diphosphate is a thiamine phosphate that is thiamine(1+) in which the hydroxy group has been replaced by a diphosphate group. It is the active form of vitamin B1 and an essential cofactor for enzymes in key metabolic pathways. It has a role as a cofactor and a fundamental metabolite. It is a thiamine phosphate and a vitamin B1. It is a conjugate acid of a thiamine(1+) diphosphate(1-).
이름 및 식별자
- 우선 이름
- Thiamine diphosphate
- IUPAC
- 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate
이름 및 동의어
thiamine diphosphate136-08-3ThPPthiamin diphosphatethiamin pyrophosphateCoenzymateThDPthiamine-pyrophosphatePyrophosphoric ester of thiaminethiamine(1+) diphosphate2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphateCHEBI:9532
이름 더 보기
thiamine-PPithiamin-PPi3-((4-Amino-2-methylpyrimidin-5-yl)methyl)-5-(2-((hydroxy(phosphonooxy)phosphoryl)oxy)ethyl)-4-methylthiazol-3-iumNCGC00160617-012-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate1ols1olu1olx
데이터베이스 식별자
- CAS
136-08-3、136-09-4- PubChem CID
- 1132
- DTXSID
DTXSID2048404- ChEMBL
CHEMBL1236235、CHEMBL1236376- ChEBI
CHEBI:9532- UNII
- Q57971654Y
- Nikkaji
- J232.214E、J3.392.434H
물성
구조 계산 물성
- XLogP
- -1.2
- 극성 표면적
- 197 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 11
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 26
- 형식 전하
- 1
- 복잡도
- 568
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
Physical DescriptionSolid
Collision Cross Section182 Ų [M+H]+
화학 및 산업
약리 정보
Tissue LocationsBrain
Cellular LocationsCytoplasm
Metabolite Pathways2-aminoadipic 2-oxoadipic aciduria
관련 반응
1건
화합물 노트
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