8-(1,4-diazepan-1-yl)-3-methyl-1-(3-oxidanylpropyl)-7-(phenylmethyl)purine-2,6-dione

Systemtic Name: 8-(1,4-diazepan-1-yl)-3-methyl-1-(3-oxidanylpropyl)-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-8-(1,4-diazepan-1-yl)-1-(3-hydroxypropyl)-3-methyl-purine-2,6-dione CAS Name: 8-(1,4-diazepan-1-yl)-1-(3-hydroxypropyl)-3-methyl-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-8-(1,4-diazepan-1-yl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione Traditional Name: 7-benzyl-8-(1,4-diazepan-1-yl)-1-(3-hydroxypropyl)-3-methyl-xanthine Formula: C21H28N6O3 MolecularWeight: 412.48542

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)CCCO)N(C(=N2)N3CCCNCC3)CC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)CCCO)N(C(=N2)N3CCCNCC3)CC4=CC=CC=C4

InChI

InChI=1S/C21H28N6O3/c1-24-18-17(19(29)26(21(24)30)12-6-14-28)27(15-16-7-3-2-4-8-16)20(23-18)25-11-5-9-22-10-13-25/h2-4,7-8,22,28H,5-6,9-15H2,1H3