8-bromanyl-7-(2-oxidanylidenepropyl)-3-(phenylmethyl)-1-propyl-purine-2,6-dione

Systemtic Name: 8-bromanyl-7-(2-oxidanylidenepropyl)-3-(phenylmethyl)-1-propyl-purine-2,6-dione Openeye Name: 7-acetonyl-3-benzyl-8-bromo-1-propyl-purine-2,6-dione CAS Name: 8-bromo-7-(2-oxopropyl)-3-(phenylmethyl)-1-propylpurine-2,6-dione IUPAC Name: 3-benzyl-8-bromo-7-(2-oxopropyl)-1-propylpurine-2,6-dione Traditional Name: 7-acetonyl-3-benzyl-8-bromo-1-propyl-xanthine Formula: C18H19BrN4O3 MolecularWeight: 419.27246

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C(=O)C2=C(N=C(N2CC(=O)C)Br)N(C1=O)CC3=CC=CC=C3

Isomeric SMILES

CCCN1C(=O)C2=C(N=C(N2CC(=O)C)Br)N(C1=O)CC3=CC=CC=C3

InChI

InChI=1S/C18H19BrN4O3/c1-3-9-21-16(25)14-15(20-17(19)22(14)10-12(2)24)23(18(21)26)11-13-7-5-4-6-8-13/h4-8H,3,9-11H2,1-2H3