3-methyl-8-[4-(phenylmethyl)piperidin-1-yl]-7-prop-2-enyl-purine-2,6-dione

Systemtic Name: 3-methyl-8-[4-(phenylmethyl)piperidin-1-yl]-7-prop-2-enyl-purine-2,6-dione Openeye Name: 7-allyl-8-(4-benzyl-1-piperidyl)-3-methyl-purine-2,6-dione CAS Name: 3-methyl-8-[4-(phenylmethyl)-1-piperidinyl]-7-prop-2-enylpurine-2,6-dione IUPAC Name: 8-(4-benzylpiperidin-1-yl)-3-methyl-7-prop-2-enylpurine-2,6-dione Traditional Name: 7-allyl-8-(4-benzylpiperidino)-3-methyl-xanthine Formula: C21H25N5O2 MolecularWeight: 379.4555

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCC(CC3)CC4=CC=CC=C4)CC=C

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCC(CC3)CC4=CC=CC=C4)CC=C

InChI

InChI=1S/C21H25N5O2/c1-3-11-26-17-18(24(2)21(28)23-19(17)27)22-20(26)25-12-9-16(10-13-25)14-15-7-5-4-6-8-15/h3-8,16H,1,9-14H2,2H3,(H,23,27,28)