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

Systemtic Name: 2-[[6-azanyl-8-oxidanylidene-9-(phenylmethyl)-7H-purin-2-yl]sulfanyl]ethanoic acid Openeye Name: 2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanyl]acetic acid CAS Name: 2-[[6-amino-8-oxo-9-(phenylmethyl)-7H-purin-2-yl]thio]acetic acid IUPAC Name: 2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanyl]acetic acid Traditional Name: 2-[(6-amino-9-benzyl-8-keto-7H-purin-2-yl)thio]acetic acid Formula: C14H13N5O3S MolecularWeight: 331.34972

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CN2C3=C(C(=NC(=N3)SCC(=O)O)N)NC2=O

Isomeric SMILES

C1=CC=C(C=C1)CN2C3=C(C(=NC(=N3)SCC(=O)O)N)NC2=O

InChI

InChI=1S/C14H13N5O3S/c15-11-10-12(18-13(17-11)23-7-9(20)21)19(14(22)16-10)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,16,22)(H,20,21)(H2,15,17,18)