Oxythiamine disulfide monosulfoxide
Completing data — refresh the page later to see the latest
Basic information
- CAS
129228-57-5- Standard SMILES
C/C(=C(\CCO)SS(=O)/C(CCO)=C(/C)N(C=O)Cc1cnc(C)[nH]c1=O)N(C=O)Cc1cnc(C)[nH]c1=O- InChIKey
HDOLSKQCWOTVKJ-XYKDRVBHSA-N- Molecular formula
- C24H32N6O7S2
- Average molar mass
- 580.7 g/mol
- Monoisotopic mass
- 580.17738973
Names & identifiers
- Preferred name
- Oxythiamine disulfide monosulfoxide
- IUPAC
- N-[(Z)-3-[(Z)-2-[formyl-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]amino]-5-hydroxypent-2-en-3-yl]sulfinylsulfanyl-5-hydroxypent-2-en-2-yl]-N-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]formamide
- English name
- oxythiamine disulfide monosulfoxide
- Molecular weight
- 0
Names & synonyms
OTDMSOxythiamine disulfide monosulfoxide129228-57-5RefChem:169101SCHEMBL29572273N-((1,4-Dihydro-2-methyl-4-oxo-5-pyrimidinyl)methyl)-N-(2-(((2-(((1,4-dihydro-2-methyl-4-oxo-5-pyrimidinyl)methyl)formylamino)-1-(2-hydroxyethyl)-1-propenyl)sulfinyl)thio)-4-hydroxy-1-methyl-1-butenyl)formamideFormamide, N-((1,4-dihydro-2-methyl-4-oxo-5-pyrimidinyl)methyl)-N-(2-(((2-(((1,4-dihydro-2-methyl-4-oxo-5-pyrimidinyl)methyl)formylamino)-1-(2-hydroxyethyl)-1-propenyl)sulfinyl)thio)-4-hydroxy-1-methyl-1-butenyl)-
Database identifiers
- CAS
129228-57-5- PubChem CID
- 3036015
Properties
Computed structural propertiesFilling in
- XLogP
- -3.3
- Topological polar surface area
- 226 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 13
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 1,220
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…