1-Methyl-3-propylxanthine
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Basic information
- CAS
72117-78-3- Standard SMILES
CCCn1c(=O)c2[nH]cnc2n(C)c1=O- InChIKey
UEGOAAXVUJWIHJ-UHFFFAOYSA-N- Molecular formula
- C9H12N4O2
- Average molar mass
- 208.22 g/mol
- Monoisotopic mass
- 208.09602564
Names & identifiers
- Preferred name
- 1-Methyl-3-propylxanthine
- IUPAC
- 3-methyl-1-propyl-7H-purine-2,6-dione
- English name
- 1-methyl-3-propylxanthine
- Molecular weight
- 0
Names & synonyms
72117-78-31-MPX8YM307PRASRefChem:9076761-Methyl-3-propylxanthine3-methyl-1-propylxanthineCHEMBL112369AthyltheophyllinUNII-8YM307PRASSCHEMBL7460178SCHEMBL27483075DTXSID20992837
Show more names
UEGOAAXVUJWIHJ-UHFFFAOYSA-NBDBM500014893-Methyl-1-propyl-3,7-dihydro-purine-2,6-dione3-Methyl-1-propyl-3,9-dihydro-1H-purine-2,6-dioneQ272712131H-Purine-2,6-dione, 3,7-dihydro-3-methyl-1-propyl-1H-PURINE-2,6-DIONE, 3,9-DIHYDRO-3-METHYL-1-PROPYL-
Database identifiers
- CAS
72117-78-3- PubChem CID
- 174907
- DTXSID
DTXSID20992837- ChEMBL
CHEMBL112369- UNII
- 8YM307PRAS
- Nikkaji
- J515.240B
Properties
Computed structural propertiesFilling in
- XLogP
- 0.9
- Topological polar surface area
- 69.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 294
Physicochemical properties
- FDA UNII
- 8 YM307PRAS · 8YM307PRAS
Related reactions
1 records
Compound notes
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