3-butyl-1-[6-(dipropylamino)-3-methyl-3-oxidanyl-hex-4-ynyl]-7-propyl-purine-2,6-dione

Systemtic Name: 3-butyl-1-[6-(dipropylamino)-3-methyl-3-oxidanyl-hex-4-ynyl]-7-propyl-purine-2,6-dione Openeye Name: 3-butyl-1-[6-(dipropylamino)-3-hydroxy-3-methyl-hex-4-ynyl]-7-propyl-purine-2,6-dione CAS Name: 3-butyl-1-[6-(dipropylamino)-3-hydroxy-3-methylhex-4-ynyl]-7-propylpurine-2,6-dione IUPAC Name: 3-butyl-1-[6-(dipropylamino)-3-hydroxy-3-methylhex-4-ynyl]-7-propylpurine-2,6-dione Traditional Name: 3-butyl-1-[6-(dipropylamino)-3-hydroxy-3-methyl-hex-4-ynyl]-7-propyl-xanthine Formula: C25H41N5O3 MolecularWeight: 459.62474

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)N(C1=O)CCC(C)(C#CCN(CCC)CCC)O)N(C=N2)CCC

Isomeric SMILES

CCCCN1C2=C(C(=O)N(C1=O)CCC(C)(C#CCN(CCC)CCC)O)N(C=N2)CCC

InChI

InChI=1S/C25H41N5O3/c1-6-10-18-29-22-21(28(16-9-4)20-26-22)23(31)30(24(29)32)19-13-25(5,33)12-11-17-27(14-7-2)15-8-3/h20,33H,6-10,13-19H2,1-5H3