7-butyl-8-[(2-chloranyl-4-nitro-phenoxy)methyl]-3-(phenylmethyl)purine-2,6-dione

Systemtic Name: 7-butyl-8-[(2-chloranyl-4-nitro-phenoxy)methyl]-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-butyl-8-[(2-chloro-4-nitro-phenoxy)methyl]purine-2,6-dione CAS Name: 7-butyl-8-[(2-chloro-4-nitrophenoxy)methyl]-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-7-butyl-8-[(2-chloro-4-nitrophenoxy)methyl]purine-2,6-dione Traditional Name: 3-benzyl-7-butyl-8-[(2-chloro-4-nitro-phenoxy)methyl]xanthine Formula: C23H22ClN5O5 MolecularWeight: 483.90428

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)COC4=C(C=C(C=C4)[N+](=O)[O-])Cl

Isomeric SMILES

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)COC4=C(C=C(C=C4)[N+](=O)[O-])Cl

InChI

InChI=1S/C23H22ClN5O5/c1-2-3-11-27-19(14-34-18-10-9-16(29(32)33)12-17(18)24)25-21-20(27)22(30)26-23(31)28(21)13-15-7-5-4-6-8-15/h4-10,12H,2-3,11,13-14H2,1H3,(H,26,30,31)