[3-butyl-2,6-bis(oxidanylidene)-7-propyl-purin-8-yl]methyl 1-methylsulfonylpiperidine-3-carboxylate

Systemtic Name: [3-butyl-2,6-bis(oxidanylidene)-7-propyl-purin-8-yl]methyl 1-methylsulfonylpiperidine-3-carboxylate Openeye Name: (3-butyl-2,6-dioxo-7-propyl-purin-8-yl)methyl 1-methylsulfonylpiperidine-3-carboxylate CAS Name: 1-methylsulfonyl-3-piperidinecarboxylic acid (3-butyl-2,6-dioxo-7-propyl-8-purinyl)methyl ester IUPAC Name: (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 1-methylsulfonylpiperidine-3-carboxylate Traditional Name: 1-mesylnipecotic acid (3-butyl-2,6-diketo-7-propyl-purin-8-yl)methyl ester Formula: C20H31N5O6S MolecularWeight: 469.55504

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)C3CCCN(C3)S(=O)(=O)C)CCC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)C3CCCN(C3)S(=O)(=O)C)CCC

InChI

InChI=1S/C20H31N5O6S/c1-4-6-11-25-17-16(18(26)22-20(25)28)24(9-5-2)15(21-17)13-31-19(27)14-8-7-10-23(12-14)32(3,29)30/h14H,4-13H2,1-3H3,(H,22,26,28)