3,7-dimethyl-8-(3-morpholin-4-ium-4-ylpropylamino)-1-(phenylmethyl)purine-2,6-dione

Systemtic Name: 3,7-dimethyl-8-(3-morpholin-4-ium-4-ylpropylamino)-1-(phenylmethyl)purine-2,6-dione Openeye Name: 1-benzyl-3,7-dimethyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione CAS Name: 3,7-dimethyl-8-[3-(4-morpholin-4-iumyl)propylamino]-1-(phenylmethyl)purine-2,6-dione IUPAC Name: 1-benzyl-3,7-dimethyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione Traditional Name: 1-benzyl-3,7-dimethyl-8-(3-morpholin-4-ium-4-ylpropylamino)xanthine Formula: C21H29N6O3+ MolecularWeight: 413.49336

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(N=C1NCCC[NH+]3CCOCC3)N(C(=O)N(C2=O)CC4=CC=CC=C4)C

Isomeric SMILES

CN1C2=C(N=C1NCCC[NH+]3CCOCC3)N(C(=O)N(C2=O)CC4=CC=CC=C4)C

InChI

InChI=1S/C21H28N6O3/c1-24-17-18(23-20(24)22-9-6-10-26-11-13-30-14-12-26)25(2)21(29)27(19(17)28)15-16-7-4-3-5-8-16/h3-5,7-8H,6,9-15H2,1-2H3,(H,22,23)/p+1