8-[(4-azanyl-5-tert-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-(2-methoxyethyl)-3-(2-methylpropyl)purine-2,6-dione

Systemtic Name: 8-[(4-azanyl-5-tert-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-(2-methoxyethyl)-3-(2-methylpropyl)purine-2,6-dione Openeye Name: 8-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-isobutyl-7-(2-methoxyethyl)purine-2,6-dione CAS Name: 8-[[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)thio]methyl]-7-(2-methoxyethyl)-3-(2-methylpropyl)purine-2,6-dione IUPAC Name: 8-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-(2-methoxyethyl)-3-(2-methylpropyl)purine-2,6-dione Traditional Name: 8-[[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)thio]methyl]-3-isobutyl-7-(2-methoxyethyl)xanthine Formula: C19H30N8O3S MolecularWeight: 450.5583

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(N3N)C(C)(C)C)CCOC

Isomeric SMILES

CC(C)CN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(N3N)C(C)(C)C)CCOC

InChI

InChI=1S/C19H30N8O3S/c1-11(2)9-26-14-13(15(28)22-17(26)29)25(7-8-30-6)12(21-14)10-31-18-24-23-16(27(18)20)19(3,4)5/h11H,7-10,20H2,1-6H3,(H,22,28,29)