8-(Cyclopentylmethyl)-caffeine

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Basic information

CAS: 73747-32-7
Standard SMILES: Cn1c(=O)c2c(nc(CC3CCCC3)n2C)n(C)c1=O
InChIKey: SULCDSJHCRJOLW-UHFFFAOYSA-N
Molecular formula: C14H20N4O2
Average molar mass: 276.33 g/mol
Monoisotopic mass: 276.15862589

Names & identifiers

Preferred name: 8-(Cyclopentylmethyl)-caffeine
IUPAC: 8-(cyclopentylmethyl)-1,3,7-trimethylpurine-2,6-dione
English name: 8-Cyclopentylmethyl-3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
Molecular formula: C14H20N4O2
Molecular weight: 276.33

Names & synonyms

8-(Cyclopentylmethyl)caffeineCAFFEINE, 8-(CYCLOPENTYLMETHYL)-UH8NI6ZHU4NSC 1018168-(Cyclopentylmethyl)-caffeineUNII-UH8NI6ZHU4NSC-1018161H-Purine-2,6-dione, 8-(cyclopentylmethyl)-3,7-dihydro-1,3,7-trimethyl-DTXSID90224071RefChem:199224DTXCID901465621H-Purine-2,6-dione, 8-(cyclopentylmethyl)-3,7-dihydro-1,3,7-trimethyl-(9CI)

Show more names

8-Cyclopentylmethyl-3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

73747-32-7NSC101816NCIOpen2_0067841H-Purine-2, 8-(cyclopentylmethyl)-3,7-dihydro-1,3,7-trimethyl-8-(Cyclopentylmethyl)-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione

Database identifiers

CAS: 73747-32-7
PubChem CID: 52353
DTXSID: DTXSID90224071
UNII: UH8NI6ZHU4
Nikkaji: J67.491E

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 58.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 20
Formal charge: 0
Complexity: 421

Physicochemical properties

FDA UNII: 8 NI6ZHU4 · UH8NI6ZHU4

Related reactions

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Compound notes

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