propan-2-yl 4-[3-[(6-azanyl-7H-purin-8-yl)sulfanyl]-2-oxidanyl-propoxy]benzoate

Systemtic Name: propan-2-yl 4-[3-[(6-azanyl-7H-purin-8-yl)sulfanyl]-2-oxidanyl-propoxy]benzoate Openeye Name: isopropyl 4-[3-[(6-amino-7H-purin-8-yl)sulfanyl]-2-hydroxy-propoxy]benzoate CAS Name: 4-[3-[(6-amino-7H-purin-8-yl)thio]-2-hydroxypropoxy]benzoic acid propan-2-yl ester IUPAC Name: propan-2-yl 4-[3-[(6-amino-7H-purin-8-yl)sulfanyl]-2-hydroxypropoxy]benzoate Traditional Name: 4-[3-[(6-amino-7H-purin-8-yl)thio]-2-hydroxy-propoxy]benzoic acid isopropyl ester Formula: C18H21N5O4S MolecularWeight: 403.45544

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)OC(=O)C1=CC=C(C=C1)OCC(CSC2=NC3=C(N2)C(=NC=N3)N)O

Isomeric SMILES

CC(C)OC(=O)C1=CC=C(C=C1)OCC(CSC2=NC3=C(N2)C(=NC=N3)N)O

InChI

InChI=1S/C18H21N5O4S/c1-10(2)27-17(25)11-3-5-13(6-4-11)26-7-12(24)8-28-18-22-14-15(19)20-9-21-16(14)23-18/h3-6,9-10,12,24H,7-8H2,1-2H3,(H3,19,20,21,22,23)