CAS 56025-86-6 7-Benzyl-3-methylxanthine (HCID 685630)

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Basic information

CAS: 56025-86-6
Standard SMILES: Cn1c(=O)[nH]c(=O)c2c1ncn2Cc1ccccc1
InChIKey: NGGPQVDOOZWSIG-UHFFFAOYSA-N
Molecular formula: C13H12N4O2
Average molar mass: 256.26 g/mol
Monoisotopic mass: 256.09602562

Names & identifiers

Preferred name: 7-Benzyl-3-methylxanthine
IUPAC: 7-benzyl-3-methylpurine-2,6-dione
English name: 1H-Purine-2,6-dione, 3,7-dihydro-3-Methyl-7-(phenylMethyl)-
Molecular formula: C13H12N4O2
Molecular weight: 256.26

Names & synonyms

56025-86-67-Benzyl-3-methylxanthineDTXSID80350671RefChem:310324DTXCID703017387-Benzyl-3-methyl-1H-purine-2,6(3H,7H)-dione7-benzyl-3-methylpurine-2,6-dione7-benzyl-3-methyl-3,7-dihydro-1H-purine-2,6-dione3-methyl-7-benzylxanthine7-benzyl-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione3-methyl-7-benzyl-1,3,7-trihydropurine-2,6-dioneChemDiv1_027535

Show more names

1H-Purine-2,6-dione, 3,7-dihydro-3-Methyl-7-(phenylMethyl)-7-Benzyl-3-me thylxanthine,7-Benzyl-3-methyl-1H-purine-2,6(3H,7H)-dione

Oprea1_158654orb1907870SCHEMBL2795748HMS665D13TNU1134SBB001646STK697630AKOS005520948

Database identifiers

CAS: 56025-86-6
PubChem CID: 685630
DTXSID: DTXSID80350671
Nikkaji: J2.930.614A

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 67.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 19
Formal charge: 0
Complexity: 381

Chemistry & industry

Applications

Uses7-Benzyl-3-methyl-1H-purine-2,6(3H,7H)-dione is a coffee purine metabolite which has activity on neuroplasticity and neurodegenerative disease. Protects against acute pancreatitis.