Basic information
- CAS
137-76-8- Standard SMILES
CCOC(=O)OCCC(SC(=O)OCC)=C(C)N(C=O)Cc1cnc(C)nc1N- InChIKey
YBROOZNJUDHTGE-UHFFFAOYSA-N- Molecular formula
- C18H26N4O6S
- Average molar mass
- 426.5 g/mol
- Monoisotopic mass
- 426.15730574
Names & identifiers
- Preferred name
- Ethyl [2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-ethoxycarbonyloxypent-2-en-3-yl]sulfanylformate
- IUPAC
- ethyl [2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-ethoxycarbonyloxypent-2-en-3-yl]sulfanylformate
- English name
- Cetotiamine
- Molecular formula
- C18H26N4O6S
- Molecular weight
- 426.49
Names & synonyms
SCHEMBL514877orb1697913DTXSID30859508ethyl [2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-ethoxycarbonyloxypent-2-en-3-yl]sulfanylformateNS00126830(3Z)-4-{[(4-Amino-2-methylpyrimidin-5-yl)methyl](formyl)amino}-3-[(ethoxycarbonyl)sulfanyl]pent-3-en-1-yl ethyl carbonate4-{N-[(4-Amino-2-methylpyrimidin-5-yl)methyl]formamido}-3-[(ethoxycarbonyl)sulfanyl]pent-3-en-1-yl ethyl carbonateDCETCetotiamineCetotiaminaCetotiaminumO,S-Dicarbethoxythiamine
Show more names
O,S-Bis(ethoxycarbonyl)thiamine4-Amino-5-[(4-ethoxycarbonyloxy-2-ethoxycarbonylthio-1-methyl-1-butenyl)-N-formylaminomethyl]-2-methylpyrimidineCarbonic acid 4-[[(4-amino-2-methyl-5-pyrimidinyl)methyl](formyl)amino]-3-[(ethoxycarbonyl)thio]-3-pentenyl ethylCarbonic acid ethyl 4-[N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-formylamino]-3-(ethoxycarbonylthio)-3-pentenyl esterCarbonic acid, 4-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]-3-[(ethoxycarbonyl)thio]-3-penten-1-yl ethyl ester
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 159 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 13
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 589
Physicochemical properties
- Melting point
- 113.5 · 113.5-114.5°
- Boiling point
- 610.2 · 610.2±65.0 °C(Predicted)
- Density
- 1.277 · 1.277±0.06 g/cm3(Predicted)
- pka
- 5.49 · 5.49±0.10(Predicted)
- FDA UNII
- 67 IKV111BO · 67IKV111BO
Chemistry & industry
Suppliers4 total
河南天孚化工有限公司+86-0371-55170693 +86-19937530512 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
Shaanxi Dideu Medichem Co. Ltd+86-17392712779 · [email protected]
Additional notes
DefinitionChEBI: Cetotiamine is an aminopyrimidine.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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