Basic information
- CAS
74039-62-6- Standard SMILES
C=CCc1nc2c([nH]1)c(=O)n(C)c(=O)n2C- InChIKey
SUFDPQNULQXJTM-UHFFFAOYSA-N- Molecular formula
- C10H12N4O2
- Average molar mass
- 220.23 g/mol
- Monoisotopic mass
- 220.09602564
Names & identifiers
- Preferred name
- 8-Allyltheophylline
- IUPAC
- 1,3-dimethyl-8-prop-2-enyl-7H-purine-2,6-dione
- English name
- 8-Allyltheophyline
- Molecular formula
- C10H12N4O2
- Molecular weight
- 220.23
Names & synonyms
8-AllyltheophyllineTheophylline, 8-allyl-JOJ1BV11GFNSC 14300BRN 0212088UNII-JOJ1BV11GFNSC-143001H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-(2-propenyl)-DTXSID702249334-26-00-02498 (Beilstein Handbook Reference)1H-PURINE-2,6-DIONE, 3,9-DIHYDRO-1,3-DIMETHYL-8-(2-PROPEN-1-YL)-3,9-DIHYDRO-1,3-DIMETHYL-8-(2-PROPEN-1-YL)-1H-PURINE-2,6-DIONE
Show more names
8-Allyltheophyline
RefChem:106885DTXCID001474241H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-(2-propenyl)-(9CI)74039-62-68-Allyl-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione1,3-dimethyl-8-(prop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione1,3-dimethyl-8-(prop-2-en-1-yl)-3,7-dihydro-1h-purine-2,6-dioneNSC14300
Database identifiers
- CAS
74039-62-6- PubChem CID
- 95031
- DTXSID
DTXSID70224933- UNII
- JOJ1BV11GF
- Nikkaji
- J130.162D
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 69.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 344
Physicochemical properties
- FDA UNII
- 1 BV11GF · JOJ1BV11GF
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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