Basic information
- CAS
72758-45-3- Standard SMILES
CCOC(=O)c1ccccc1NC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O- InChIKey
AMCJSXXHVHSEOL-MOROJQBDSA-N- Molecular formula
- C19H20N6O6
- Average molar mass
- 428.4 g/mol
- Monoisotopic mass
- 428.14443238
Names & identifiers
- Preferred name
- Benzoic acid, 2-((1-(6-amino-9H-purin-9-yl)-1-deoxy-beta-D-ribofuranuronoyl)amino)-, ethyl ester, hemihydrate
- IUPAC
- ethyl 2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]benzoate
Names & synonyms
72758-45-3Benzoic acid, 2-((1-(6-amino-9H-purin-9-yl)-1-deoxy-beta-D-ribofuranuronoyl)amino)-, ethyl ester, hemihydrateDTXSID50223065RefChem:326601DTXCID50145556Ethyl 2-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolane-2-carboxamido]benzoate
Database identifiers
- CAS
72758-45-3- PubChem CID
- 3055693
- DTXSID
DTXSID50223065
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 175 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 6
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 670
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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