Thiamine diphosphate
Grundinformationen
- CAS
136-08-3- Standard-SMILES
Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1- InChIKey
AYEKOFBPNLCAJY-UHFFFAOYSA-O- Summenformel
- C12H19N4O7P2S+
- Durchschnittliche Molmasse
- 425,32 g/mol
- Monoisotopische Masse
- 425,04441963
Überblick
Thiamine(1+) diphosphate is a thiamine phosphate that is thiamine(1+) in which the hydroxy group has been replaced by a diphosphate group.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-).
Namen und Bezeichner
- Bevorzugter Name
- 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
Namen und Synonyme
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
Weitere Namen anzeigen
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
Datenbank-Bezeichner
- 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
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -1,2
- Polarare Oberfläche (TPSA)
- 197 Ų
- H-Brücken-Donoren
- 4
- H-Brücken-Akzeptoren
- 11
- Frei drehbare Bindungen
- 8
- Schwere Atome
- 26
- Formalladung
- 1
- Komplexität
- 568
Experimentelle und physikochemische Eigenschaften
DrugsPharmaceuticals -> Listed in ZINC15
Physical DescriptionSolid
Collision Cross Section182 Ų [M+H]+
Chemie und Industrie
Pharmakologische Informationen
Tissue LocationsBrain
Cellular LocationsCytoplasm
Metabolite Pathways2-aminoadipic 2-oxoadipic aciduria
Zugehörige Reaktionen
1
Notizen zur Verbindung
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