8-cyclopentyl-3-(1-oxidanylpropyl)-7-(phenylmethyl)-3-propyl-purin-3-ium-2,6-dione

Systemtic Name: 8-cyclopentyl-3-(1-oxidanylpropyl)-7-(phenylmethyl)-3-propyl-purin-3-ium-2,6-dione Openeye Name: 7-benzyl-8-cyclopentyl-3-(1-hydroxypropyl)-3-propyl-purin-3-ium-2,6-dione CAS Name: 8-cyclopentyl-3-(1-hydroxypropyl)-7-(phenylmethyl)-3-propylpurin-3-ium-2,6-dione IUPAC Name: 7-benzyl-8-cyclopentyl-3-(1-hydroxypropyl)-3-propylpurin-3-ium-2,6-dione Traditional Name: 7-benzyl-8-cyclopentyl-3-(1-hydroxypropyl)-3-propyl-purin-3-ium-2,6-quinone Formula: C23H31N4O3+ MolecularWeight: 411.51724

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC[N+]1(C2=C(C(=O)NC1=O)N(C(=N2)C3CCCC3)CC4=CC=CC=C4)C(CC)O

Isomeric SMILES

CCC[N+]1(C2=C(C(=O)NC1=O)N(C(=N2)C3CCCC3)CC4=CC=CC=C4)C(CC)O

InChI

InChI=1S/C23H30N4O3/c1-3-14-27(18(28)4-2)21-19(22(29)25-23(27)30)26(15-16-10-6-5-7-11-16)20(24-21)17-12-8-9-13-17/h5-7,10-11,17-18,28H,3-4,8-9,12-15H2,1-2H3/p+1