S-[[3-methyl-2,6-bis(oxidanylidene)-7-propan-2-yl-purin-8-yl]methyl] 4-nitrobenzenecarbothioate

Systemtic Name: S-[[3-methyl-2,6-bis(oxidanylidene)-7-propan-2-yl-purin-8-yl]methyl] 4-nitrobenzenecarbothioate Openeye Name: S-[(7-isopropyl-3-methyl-2,6-dioxo-purin-8-yl)methyl] 4-nitrobenzenecarbothioate CAS Name: 4-nitrobenzenecarbothioic acid S-[(3-methyl-2,6-dioxo-7-propan-2-yl-8-purinyl)methyl] ester IUPAC Name: S-[(3-methyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)methyl] 4-nitrobenzenecarbothioate Traditional Name: 4-nitrothiobenzoic acid S-[(7-isopropyl-2,6-diketo-3-methyl-purin-8-yl)methyl] ester Formula: C17H17N5O5S MolecularWeight: 403.41238

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)N1C(=NC2=C1C(=O)NC(=O)N2C)CSC(=O)C3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

CC(C)N1C(=NC2=C1C(=O)NC(=O)N2C)CSC(=O)C3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C17H17N5O5S/c1-9(2)21-12(18-14-13(21)15(23)19-17(25)20(14)3)8-28-16(24)10-4-6-11(7-5-10)22(26)27/h4-7,9H,8H2,1-3H3,(H,19,23,25)