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

Systemtic Name: methyl 4-[3-[(6-azanyl-7H-purin-8-yl)sulfanyl]-2-oxidanyl-propoxy]benzoate Openeye Name: methyl 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 methyl ester IUPAC Name: methyl 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 methyl ester Formula: C16H17N5O4S MolecularWeight: 375.40228

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H17N5O4S/c1-24-15(23)9-2-4-11(5-3-9)25-6-10(22)7-26-16-20-12-13(17)18-8-19-14(12)21-16/h2-5,8,10,22H,6-7H2,1H3,(H3,17,18,19,20,21)