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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
Names and Synonyms:
Thiamine Pyrophosphate
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)
Thiamine, trihydrogen pyrophosphate (ester)
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
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
Berolase
Biosyth
Bioxilasi
Bivitasi
Cocarbina
Cocarboxylase
TDP
Thiamine diphosphate
Thiamine diphosphate ester chloride
Thiamine diphosphoric acid ester chloride
Thiamine pyrophosphate
Thiamine pyrophosphate chloride
Thiamine pyrophosphoric acid ester chloride
Thiamine pyrophosphoric ester
Diphosphothiamine
Thiamine pyrophosphate hydrochloride
Thiamine-PP
Pyruvodehydrase
Farmaneurina
B-Neurox
Cocarboxil
Co-B1
Pyrolase
Coenbione
Thiamin pyrophosphate
Diphosphothiamin
TDP (thiamin ester)
Metabolase
Nutrase
Coxylase
TPP
TPP (coenzyme)
Vitamin B1 pyrophosphate chloride
Identifiers:
SMILES:
Cc1ncc(C[n+]2csc(CCOP(=O)([O-])OP(=O)(O)O)c2C)c(=N)[nH]1.Cl
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
Key Properties
Melting Point
238-240 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 460.77 g/mol | CAS Common Chemistry |
| 460.7730000000001 g/mol | RDKit | |
| 460.013820888 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 |
| LogP | 0.46190999999999965 | RDKit |
| Molar Refractivity | 95.17200000000003 | RDKit |
