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Basic information
- CAS
55242-65-4- Standard SMILES
CCCCCCn1cnc2c1c(=O)[nH]c(=O)n2C- InChIKey
XYNBLDBVMROPEH-UHFFFAOYSA-N- Molecular formula
- C12H18N4O2
- Average molar mass
- 250.3 g/mol
- Monoisotopic mass
- 250.14297583
Names & identifiers
- Preferred name
- 7-Hexyl-3-Methylxanthine
- IUPAC
- 7-hexyl-3-methylpurine-2,6-dione
Names & synonyms
7-Hexyl-3-Methylxanthine7-hexyl-3-methyl-3,7-dihydro-1H-purine-2,6-dione55242-65-4SCHEMBL10394932XYNBLDBVMROPEH-UHFFFAOYSA-NDTXSID401240487CCG-22614AKOS001668289SR-01000111905SR-01000111905-17-Hexyl-3,7-dihydro-3-methyl-1H-purine-2,6-dione
Database identifiers
- CAS
55242-65-4- PubChem CID
- 4253670
- DTXSID
DTXSID401240487
Properties
Computed structural propertiesFilling in
- XLogP
- 1.5
- Topological polar surface area
- 67.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 334
Related reactions
4 records
Compound notes
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