3-methyl-8-(3-morpholin-4-ium-4-ylpropylamino)-7-(phenylmethyl)purine-2,6-dione

Systemtic Name: 3-methyl-8-(3-morpholin-4-ium-4-ylpropylamino)-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-3-methyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione CAS Name: 3-methyl-8-[3-(4-morpholin-4-iumyl)propylamino]-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-3-methyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione Traditional Name: 7-benzyl-3-methyl-8-(3-morpholin-4-ium-4-ylpropylamino)xanthine Formula: C20H27N6O3+ MolecularWeight: 399.46678

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)NCCC[NH+]3CCOCC3)CC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)NCCC[NH+]3CCOCC3)CC4=CC=CC=C4

InChI

InChI=1S/C20H26N6O3/c1-24-17-16(18(27)23-20(24)28)26(14-15-6-3-2-4-7-15)19(22-17)21-8-5-9-25-10-12-29-13-11-25/h2-4,6-7H,5,8-14H2,1H3,(H,21,22)(H,23,27,28)/p+1