5-[6-[(3-isothiocyanatophenyl)methylamino]purin-9-yl]-N-methyl-3,4-bis(oxidanyl)oxolane-2-carboxamide

Systemtic Name: 5-[6-[(3-isothiocyanatophenyl)methylamino]purin-9-yl]-N-methyl-3,4-bis(oxidanyl)oxolane-2-carboxamide Openeye Name: 3,4-dihydroxy-5-[6-[(3-isothiocyanatophenyl)methylamino]purin-9-yl]-N-methyl-tetrahydrofuran-2-carboxamide CAS Name: 3,4-dihydroxy-5-[6-[(3-isothiocyanatophenyl)methylamino]-9-purinyl]-N-methyl-2-oxolanecarboxamide IUPAC Name: 3,4-dihydroxy-5-[6-[(3-isothiocyanatophenyl)methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide Traditional Name: 3,4-dihydroxy-5-[6-[(3-isothiocyanatobenzyl)amino]purin-9-yl]-N-methyl-tetrahydrofuran-2-carboxamide Formula: C19H19N7O4S MolecularWeight: 441.46366

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Descriptors Computed from Structure

Canonical SMILES:

CNC(=O)C1C(C(C(O1)N2C=NC3=C2N=CN=C3NCC4=CC(=CC=C4)N=C=S)O)O

Isomeric SMILES

CNC(=O)C1C(C(C(O1)N2C=NC3=C2N=CN=C3NCC4=CC(=CC=C4)N=C=S)O)O

InChI

InChI=1S/C19H19N7O4S/c1-20-18(29)15-13(27)14(28)19(30-15)26-8-24-12-16(22-7-23-17(12)26)21-6-10-3-2-4-11(5-10)25-9-31/h2-5,7-8,13-15,19,27-28H,6H2,1H3,(H,20,29)(H,21,22,23)