[3-butyl-7-ethyl-2,6-bis(oxidanylidene)purin-8-yl]methyl 5-chloranyl-2-methylsulfanyl-pyrimidine-4-carboxylate

Systemtic Name: [3-butyl-7-ethyl-2,6-bis(oxidanylidene)purin-8-yl]methyl 5-chloranyl-2-methylsulfanyl-pyrimidine-4-carboxylate Openeye Name: (3-butyl-7-ethyl-2,6-dioxo-purin-8-yl)methyl 5-chloro-2-methylsulfanyl-pyrimidine-4-carboxylate CAS Name: 5-chloro-2-(methylthio)-4-pyrimidinecarboxylic acid (3-butyl-7-ethyl-2,6-dioxo-8-purinyl)methyl ester IUPAC Name: (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate Traditional Name: 5-chloro-2-(methylthio)pyrimidine-4-carboxylic acid (3-butyl-7-ethyl-2,6-diketo-purin-8-yl)methyl ester Formula: C18H21ClN6O4S MolecularWeight: 452.91514

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)C3=NC(=NC=C3Cl)SC)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)C3=NC(=NC=C3Cl)SC)CC

InChI

InChI=1S/C18H21ClN6O4S/c1-4-6-7-25-14-13(15(26)23-18(25)28)24(5-2)11(21-14)9-29-16(27)12-10(19)8-20-17(22-12)30-3/h8H,4-7,9H2,1-3H3,(H,23,26,28)