8-(Butan-2-yl)-1,3,7-trimethyl-3,7-dihydro-1h-purine-2,6-dione

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Basic information

CAS: 52482-62-9
Standard SMILES: CCC(C)c1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIKey: UXKCIZQCJSQAQS-UHFFFAOYSA-N
Molecular formula: C12H18N4O2
Average molar mass: 250.3 g/mol
Monoisotopic mass: 250.14297583

Names & identifiers

Preferred name: 8-(Butan-2-yl)-1,3,7-trimethyl-3,7-dihydro-1h-purine-2,6-dione
IUPAC: 8-butan-2-yl-1,3,7-trimethylpurine-2,6-dione

Names & synonyms

52482-62-98-(butan-2-yl)-1,3,7-trimethyl-3,7-dihydro-1h-purine-2,6-dioneDTXSID80295417RefChem:311658DTXCID302465558-(sec-Butyl)-1,3,7-trimethyl-1H-purine-2,6(3H,7H)-dione8-(butan-2-yl)-1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione8-butan-2-yl-1,3,7-trimethyl-purine-2,6-dioneNSC101812NCIOpen2_006995NSC-101812DS-009268

Database identifiers

CAS: 52482-62-9
PubChem CID: 265608
DTXSID: DTXSID80295417

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 58.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 18
Formal charge: 0
Complexity: 373

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Compound notes

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