7-Allyl-1,3-dimethylxanthine
Basic information
- CAS
61444-26-6- Standard SMILES
C=CCn1cnc2c1c(=O)n(C)c(=O)n2C- InChIKey
ZGIBYCLLIMGXEZ-UHFFFAOYSA-N- Molecular formula
- C10H12N4O2
- Average molar mass
- 220.23 g/mol
- Monoisotopic mass
- 220.09602564
Names & identifiers
- Preferred name
- 7-Allyl-1,3-dimethylxanthine
- IUPAC
- 1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
Names & synonyms
7-Allyltheophylline61444-26-6Theophylline, 7-allyl-7-allyl-1,3-dimethylxanthineNC789Z71XR1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(2-propenyl)-NSC-521015RefChem:10743471,3-dimethyl-7-(prop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione7-Allyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dioneCHEMBL242891,3-dimethyl-7-(prop-2-en-1-yl)-3,7-dihydro-1H-purine-2,6-dione
Show more names
1,3-dimethyl-7-prop-2-enylpurine-2,6-dioneN7-AllyltheophyllineBRN 0226015UNII-NC789Z71XRNSC5210157-Allyl-1,3-dimethyl-3,7-dihydro-purine-2,6-dioneTheophylline Impurity 16ChemDiv2_003783
Database identifiers
- CAS
61444-26-6- PubChem CID
- 101446
- DTXSID
DTXSID20977008- ChEMBL
CHEMBL24289- UNII
- NC789Z71XR
- Nikkaji
- J401.152J
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 58.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 344
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Compound notes
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