methyl 2-[[6-azanyl-8-oxidanylidene-9-(phenylmethyl)-7H-purin-2-yl]sulfanyl]butanoate

Systemtic Name: methyl 2-[[6-azanyl-8-oxidanylidene-9-(phenylmethyl)-7H-purin-2-yl]sulfanyl]butanoate Openeye Name: methyl 2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanyl]butanoate CAS Name: 2-[[6-amino-8-oxo-9-(phenylmethyl)-7H-purin-2-yl]thio]butanoic acid methyl ester IUPAC Name: methyl 2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanyl]butanoate Traditional Name: 2-[(6-amino-9-benzyl-8-keto-7H-purin-2-yl)thio]butyric acid methyl ester Formula: C17H19N5O3S MolecularWeight: 373.42946

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)OC)SC1=NC2=C(C(=N1)N)NC(=O)N2CC3=CC=CC=C3

Isomeric SMILES

CCC(C(=O)OC)SC1=NC2=C(C(=N1)N)NC(=O)N2CC3=CC=CC=C3

InChI

InChI=1S/C17H19N5O3S/c1-3-11(15(23)25-2)26-16-20-13(18)12-14(21-16)22(17(24)19-12)9-10-7-5-4-6-8-10/h4-8,11H,3,9H2,1-2H3,(H,19,24)(H2,18,20,21)