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
Plain text
Chemfused. (2026). Thiamine diphosphate, CAS 136-08-3. Retrieved 2026-04-28 from https://chemfused.com/cas/136-08-3
BibTeX
@misc{chemfused-cas-136083,
title = {Thiamine diphosphate, CAS 136-08-3},
author = {Chemfused},
year = {2026},
url = {https://chemfused.com/cas/136-08-3},
urldate = {2026-04-28}
}
Thiamine diphosphate (CAS 136-08-3) is a chemical compound with molecular formula C12H19N4O7P2S+ and molecular weight 425.32 g/mol .
What is Thiamine diphosphate?
- Molecular Formula
- C12H19N4O7P2S+
- Molecular Weight
- 425.32 g/mol
Description
Thiamine(1+) diphosphate is a thiamine phosphate that is thiamine(1+) in which the hydroxy group has been replaced by a diphosphate group.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-).
Structure Identifiers
- SMILES
- CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)O
- InChI
- InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1
- InChIKey
- AYEKOFBPNLCAJY-UHFFFAOYSA-O
Properties
Computed
Calculated molecular descriptors used in drug design and computational chemistry.
- Exact Mass
- 425.0450 Da
- XLogP
- -1.20
- TPSA
- 197.0 Ų
- H-Bond Donors
- 4
- H-Bond Acceptors
- 11
- Complexity
- 568
- Formal Charge
- +1
Safety information
No safety data available for this chemical.
Synonyms (47)
- 1ols
- 1olu
- 1olx
- 1v11
- 1v16
- 1v1m
- ThDP
- ThPP
- C00068
- Q415003
- 136-08-3
- AC-13726
- BDBM92962
- CHEBI:9532
- Coenzymate
- NS00070401
- thiamin-PPi
- SCHEMBL80028
- thiamine-PPi
- AKOS015961391
- CHEMBL1236376
- DTXSID2048404
- starbld0000845
- NCGC00160617-01
- NCGC00160617-02
- NCGC00160617-03
- SCHEMBL27279703
- SCHEMBL30192281
- thiamin diphosphate
- thiamine diphosphate
- COCARBOXYLASE [MART.]
- thiamin pyrophosphate
- BRD-A09994331-003-02-4
- COCARBOXYLASE [WHO-DD]
- Thaimine pyrophosphate
- thiamine-pyrophosphate
- thiamine(1+) diphosphate
- AYEKOFBPNLCAJY-UHFFFAOYSA-O
- Pyrophosphoric ester of thiamine
- 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-(diphosphooxy)ethyl]-4-methyl-1,3-thiazol-3-ium
- 3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-[4,6,6-trihydroxy-4,6-dioxo-3,5-dioxa-4,6-diph
- 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate
- 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate
- 3-((4-Amino-2-methylpyrimidin-5-yl)methyl)-5-(2-((hydroxy(phosphonooxy)phosphoryl)oxy)ethyl)-4-methylthiazol-3-ium
- 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
- THIAZOLIUM, 3-((4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL)-4-METHYL-5-(4,6,6-TRIHYDROXY-4,6-DIOXIDO-3,5-DIOXA-4,6-DIPHOSPHAHEX-1-YL)-
- Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(4,6,6-trihydroxy-4,6-dioxido-3,5-dioxa-4,6-diphosphahex-1-yl)-, inner salt
Frequently asked questions
What is the CAS number of Thiamine diphosphate?
The CAS Registry Number for Thiamine diphosphate is 136-08-3.
What is the IUPAC name of Thiamine diphosphate?
The IUPAC name of Thiamine diphosphate is 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate.
What is the molecular formula of Thiamine diphosphate?
Thiamine diphosphate has the molecular formula C12H19N4O7P2S+ and a molecular weight of 425.32 g/mol.
What is the SMILES notation for Thiamine diphosphate?
The SMILES notation for Thiamine diphosphate is CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)O.
What are other names for Thiamine diphosphate?
Thiamine diphosphate is also known as 136-08-3, 1ols, 1olu, 1olx, 1v11.
Data sourced from PubChem CID 1132. Last updated .
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