Back to Search
Molecule
Thiamine Pyrophosphate
CAS: 154-87-0 · C12H19ClN4O7P2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 154-87-0
- Molecular Formula
- C12H19ClN4O7P2S
- Molecular Mass
- 460.77 g/mol
Identifiers
CAS Registry Number
154-87-0
SMILES
Cc1ncc(C[n+]2csc(CCOP(=O)([O-])OP(=O)(O)O)c2C)c(=N)[nH]1.Cl
InChI Key
YXVCLPJQTZXJLH-UHFFFAOYSA-N
InChI
InChI=1S/C12H18N4O7P2S.ClH/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);1H
Names and Synonyms
- Thiamine Pyrophosphate Common Name
- 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)-, chloride (1:1) Synonym
- Thiamine, trihydrogen pyrophosphate (ester) Synonym
- Thiazolium, 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-(4,6,6-trihydroxy-3,5-dioxa-4,6-diphosphahex-1-yl)-, chloride, P,P′-dioxide Synonym
- 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)-, chloride Synonym
- Berolase Synonym
- Biosyth Synonym
- Bioxilasi Synonym
- Bivitasi Synonym
- Cocarbina Synonym
- Cocarboxylase Synonym
- TDP Synonym
- Thiamine diphosphate Synonym
- Thiamine diphosphate ester chloride Synonym
- Thiamine diphosphoric acid ester chloride Synonym
- Thiamine pyrophosphate Synonym
- Thiamine pyrophosphate chloride Synonym
- Thiamine pyrophosphoric acid ester chloride Synonym
- Thiamine pyrophosphoric ester Synonym
- Diphosphothiamine Synonym
- Thiamine pyrophosphate hydrochloride Synonym
- Thiamine-PP Synonym
- Pyruvodehydrase Synonym
- Farmaneurina Synonym
- B-Neurox Synonym
- Cocarboxil Synonym
- Co-B1 Synonym
- Pyrolase Synonym
- Coenbione Synonym
- Thiamin pyrophosphate Synonym
- Diphosphothiamin Synonym
- TDP (thiamin ester) Synonym
- Metabolase Synonym
- Nutrase Synonym
- Coxylase Synonym
- TPP Synonym
- TPP (coenzyme) Synonym
- Vitamin B1 pyrophosphate chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 460.77 g/mol | CAS Common Chemistry |
| 460.7730000000001 g/mol | RDKit | |
| 460.773 g/mol | RDKit | |
| Canonical SMILES | [Cl-].O=P(O)(O)OP(=O)(O)OCCC=1SC=[N+](C1C)CC2=CN=C(N=C2N)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H18N4O7P2S.ClH/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);1H | CAS Common Chemistry |
| InChI Key | InChIKey=YXVCLPJQTZXJLH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 238-240 °C (decomp) | CAS Common Chemistry |
| Name | Thiamine pyrophosphate | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 172.53 Ų | RDKit |
| 170.19 Ų | chempirical lib | |
| LogP | 0.46190999999999965 | RDKit |
| 0.4619 | RDKit | |
| Molar Refractivity | 95.17200000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 460.013820888 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 460.77 g/mol. Edit any field — others recompute live.
