[6-azanyl-9-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl] thiocyanate

Systemtic Name: [6-azanyl-9-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl] thiocyanate Openeye Name: [6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]purin-8-yl] thiocyanate CAS Name: thiocyanic acid [6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-8-purinyl] ester IUPAC Name: [6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl] thiocyanate Traditional Name: thiocyanic acid [6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]purin-8-yl] ester Formula: C11H12N6O4S MolecularWeight: 324.31578

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Descriptors Computed from Structure

Canonical SMILES:

C1=NC2=C(C(=N1)N)N=C(N2C3C(C(C(O3)CO)O)O)SC#N

Isomeric SMILES

C1=NC2=C(C(=N1)N)N=C(N2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)SC#N

InChI

InChI=1S/C11H12N6O4S/c12-2-22-11-16-5-8(13)14-3-15-9(5)17(11)10-7(20)6(19)4(1-18)21-10/h3-4,6-7,10,18-20H,1H2,(H2,13,14,15)/t4-,6-,7-,10-/m1/s1