3-butyl-7-ethyl-8-[(4-oxidanylidene-6-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]purine-2,6-dione

Systemtic Name: 3-butyl-7-ethyl-8-[(4-oxidanylidene-6-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]purine-2,6-dione Openeye Name: 3-butyl-7-ethyl-8-[(4-oxo-6-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]purine-2,6-dione CAS Name: 3-butyl-7-ethyl-8-[[(4-oxo-6-propyl-1H-pyrimidin-2-yl)thio]methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-ethyl-8-[(4-oxo-6-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]purine-2,6-dione Traditional Name: 3-butyl-7-ethyl-8-[[(4-keto-6-propyl-1H-pyrimidin-2-yl)thio]methyl]xanthine Formula: C19H26N6O3S MolecularWeight: 418.51314

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NC(=O)C=C(N3)CCC)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NC(=O)C=C(N3)CCC)CC

InChI

InChI=1S/C19H26N6O3S/c1-4-7-9-25-16-15(17(27)23-19(25)28)24(6-3)13(21-16)11-29-18-20-12(8-5-2)10-14(26)22-18/h10H,4-9,11H2,1-3H3,(H,20,22,26)(H,23,27,28)