3-butyl-7-methyl-8-[[4-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione

Systemtic Name: 3-butyl-7-methyl-8-[[4-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione Openeye Name: 3-butyl-7-methyl-8-[[4-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione CAS Name: 3-butyl-7-methyl-8-[[[4-phenyl-5-(1-pyrrolidin-1-iumylmethyl)-1,2,4-triazol-3-yl]thio]methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-methyl-8-[[4-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione Traditional Name: 3-butyl-7-methyl-8-[[[4-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]thio]methyl]xanthine Formula: C24H31N8O2S+ MolecularWeight: 495.62034

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(N3C4=CC=CC=C4)C[NH+]5CCCC5)C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(N3C4=CC=CC=C4)C[NH+]5CCCC5)C

InChI

InChI=1S/C24H30N8O2S/c1-3-4-14-31-21-20(22(33)26-23(31)34)29(2)19(25-21)16-35-24-28-27-18(15-30-12-8-9-13-30)32(24)17-10-6-5-7-11-17/h5-7,10-11H,3-4,8-9,12-16H2,1-2H3,(H,26,33,34)/p+1