Basic information
- CAS
17176-44-2- Standard SMILES
Cc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(N)n1.O=C([O-])c1cccnc1- InChIKey
RRGROXFLJUPTMK-UHFFFAOYSA-N- Molecular formula
- C18H22N5O6PS
- Average molar mass
- 467.4 g/mol
- Monoisotopic mass
- 467.10284161
Names & identifiers
- Preferred name
- 3-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazol-3-ium pyridine-3-carboxylate
- IUPAC
- 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate;pyridine-3-carboxylate
Names & synonyms
17176-44-23-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazol-3-ium pyridine-3-carboxylateDTXSID90274854
Database identifiers
- CAS
17176-44-2- PubChem CID
- 28372
- DTXSID
DTXSID90274854
Properties
Computed structural properties
- Topological polar surface area
- 204 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 6
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 521
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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