Propoxyphene 1-carboxymethyl-3,7-dimethylxanthine
Basic information
- CAS
52387-20-9- Standard SMILES
CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C.Cn1cnc2c1c(=O)n(CC(=O)O)c(=O)n2C- InChIKey
JHWZSCOGSYFEJR-MYXGOWFTSA-N- Molecular formula
- C31H39N5O6
- Average molar mass
- 577.7 g/mol
- Monoisotopic mass
- 577.29003398
Names & identifiers
- Preferred name
- Propoxyphene 1-carboxymethyl-3,7-dimethylxanthine
- IUPAC
- [(2S,3R)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate;2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetic acid
Names & synonyms
Propoxyphene 1-carboxymethyl-3,7-dimethylxanthine52387-20-9d-Propoxyphene 1-theobromineacetateZ.867Lenigesial 1-carboxymethyl-3,7-dimethylxanthineDTXSID10966800[(2S,3R)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate;2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetic acid(3,7-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)acetic acid--(2S,3R)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl propanoate (1/1)(3,7-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)acetic acid--4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl propanoate (1/1)Benzeneethanol, alpha-(2-(dimethylamino)-1-methylethyl)-alpha-phenyl-, propanoate (ester), (S-(R*,S*)-, 2,3,6,7-tetrahydro-3,7-dimethyl-2,6-dioxo-1H-purine-1-acetate (salt)
Database identifiers
- CAS
52387-20-9- PubChem CID
- 62972
- DTXSID
DTXSID10966800
Properties
Computed structural properties
- Topological polar surface area
- 125 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 11
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 782
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