3-methyl-7-(phenylmethyl)-8-[[5-(piperidin-1-ium-1-ylmethyl)furan-2-yl]methylamino]purine-2,6-dione

Systemtic Name: 3-methyl-7-(phenylmethyl)-8-[[5-(piperidin-1-ium-1-ylmethyl)furan-2-yl]methylamino]purine-2,6-dione Openeye Name: 7-benzyl-3-methyl-8-[[5-(piperidin-1-ium-1-ylmethyl)-2-furyl]methylamino]purine-2,6-dione CAS Name: 3-methyl-7-(phenylmethyl)-8-[[5-(1-piperidin-1-iumylmethyl)-2-furanyl]methylamino]purine-2,6-dione IUPAC Name: 7-benzyl-3-methyl-8-[[5-(piperidin-1-ium-1-ylmethyl)furan-2-yl]methylamino]purine-2,6-dione Traditional Name: 7-benzyl-3-methyl-8-[[5-(piperidin-1-ium-1-ylmethyl)-2-furyl]methylamino]xanthine Formula: C24H29N6O3+ MolecularWeight: 449.52546

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)NCC3=CC=C(O3)C[NH+]4CCCCC4)CC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)NCC3=CC=C(O3)C[NH+]4CCCCC4)CC5=CC=CC=C5

InChI

InChI=1S/C24H28N6O3/c1-28-21-20(22(31)27-24(28)32)30(15-17-8-4-2-5-9-17)23(26-21)25-14-18-10-11-19(33-18)16-29-12-6-3-7-13-29/h2,4-5,8-11H,3,6-7,12-16H2,1H3,(H,25,26)(H,27,31,32)/p+1