7-(3-methoxypropyl)-8-(3-nitrophenyl)-3-(phenylmethyl)purine-2,6-dione

Systemtic Name: 7-(3-methoxypropyl)-8-(3-nitrophenyl)-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-(3-methoxypropyl)-8-(3-nitrophenyl)purine-2,6-dione CAS Name: 7-(3-methoxypropyl)-8-(3-nitrophenyl)-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-7-(3-methoxypropyl)-8-(3-nitrophenyl)purine-2,6-dione Traditional Name: 3-benzyl-7-(3-methoxypropyl)-8-(3-nitrophenyl)xanthine Formula: C22H21N5O5 MolecularWeight: 435.43264

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COCCCN1C2=C(N=C1C3=CC(=CC=C3)[N+](=O)[O-])N(C(=O)NC2=O)CC4=CC=CC=C4

Isomeric SMILES

COCCCN1C2=C(N=C1C3=CC(=CC=C3)[N+](=O)[O-])N(C(=O)NC2=O)CC4=CC=CC=C4

InChI

InChI=1S/C22H21N5O5/c1-32-12-6-11-25-18-20(23-19(25)16-9-5-10-17(13-16)27(30)31)26(22(29)24-21(18)28)14-15-7-3-2-4-8-15/h2-5,7-10,13H,6,11-12,14H2,1H3,(H,24,28,29)