8-bromanyl-3-methyl-1-(2-oxidanylpropyl)-7-(phenylmethyl)purine-2,6-dione

Systemtic Name: 8-bromanyl-3-methyl-1-(2-oxidanylpropyl)-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-8-bromo-1-(2-hydroxypropyl)-3-methyl-purine-2,6-dione CAS Name: 8-bromo-1-(2-hydroxypropyl)-3-methyl-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-8-bromo-1-(2-hydroxypropyl)-3-methylpurine-2,6-dione Traditional Name: 7-benzyl-8-bromo-1-(2-hydroxypropyl)-3-methyl-xanthine Formula: C16H17BrN4O3 MolecularWeight: 393.23518

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Descriptors Computed from Structure

Canonical SMILES:

CC(CN1C(=O)C2=C(N=C(N2CC3=CC=CC=C3)Br)N(C1=O)C)O

Isomeric SMILES

CC(CN1C(=O)C2=C(N=C(N2CC3=CC=CC=C3)Br)N(C1=O)C)O

InChI

InChI=1S/C16H17BrN4O3/c1-10(22)8-21-14(23)12-13(19(2)16(21)24)18-15(17)20(12)9-11-6-4-3-5-7-11/h3-7,10,22H,8-9H2,1-2H3