4-[[6-azanyl-8-oxidanylidene-9-(phenylmethyl)-7H-purin-2-yl]sulfanyl]butanoic acid

Systemtic Name: 4-[[6-azanyl-8-oxidanylidene-9-(phenylmethyl)-7H-purin-2-yl]sulfanyl]butanoic acid Openeye Name: 4-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanyl]butanoic acid CAS Name: 4-[[6-amino-8-oxo-9-(phenylmethyl)-7H-purin-2-yl]thio]butanoic acid IUPAC Name: 4-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanyl]butanoic acid Traditional Name: 4-[(6-amino-9-benzyl-8-keto-7H-purin-2-yl)thio]butyric acid Formula: C16H17N5O3S MolecularWeight: 359.40288

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H17N5O3S/c17-13-12-14(20-15(19-13)25-8-4-7-11(22)23)21(16(24)18-12)9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,18,24)(H,22,23)(H2,17,19,20)