Benzoic acid, 4-(beta-D-glucopyranosyloxy)-2-(((((4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino)carbonyl)amino)sulfonyl)-, methyl ester
Basic information
- CAS
120834-60-8- Standard SMILES
COC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1- InChIKey
BFMYFXXHOSFTIB-OQAPJDJNSA-N- Molecular formula
- C20H25N5O12S
- Average molar mass
- 559.5 g/mol
- Monoisotopic mass
- 559.12204242
Names & identifiers
- Preferred name
- Benzoic acid, 4-(beta-D-glucopyranosyloxy)-2-(((((4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino)carbonyl)amino)sulfonyl)-, methyl ester
- IUPAC
- methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
Names & synonyms
120834-60-8Benzoic acid, 4-(beta-D-glucopyranosyloxy)-2-(((((4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino)carbonyl)amino)sulfonyl)-, methyl esterDTXSID90923577N'-[5-(beta-D-Glucopyranosyloxy)-2-(methoxycarbonyl)benzene-1-sulfonyl]-N-(6-methoxy-4-methyl-1,3,5-triazin-2(1H)-ylidene)carbamimidic acidN'-[5-(Hexopyranosyloxy)-2-(methoxycarbonyl)benzene-1-sulfonyl]-N-(6-methoxy-4-methyl-1,3,5-triazin-2(1H)-ylidene)carbamimidic acid
Database identifiers
- CAS
120834-60-8- PubChem CID
- 179976
- DTXSID
DTXSID90923577- Nikkaji
- J623.658H
Properties
Computed structural properties
- XLogP
- -0.6
- Topological polar surface area
- 257 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 9
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 923
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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