2-[6-azanyl-9-(phenylmethyl)purin-8-yl]sulfanylethanoate

Systemtic Name: 2-[6-azanyl-9-(phenylmethyl)purin-8-yl]sulfanylethanoate Openeye Name: 2-(6-amino-9-benzyl-purin-8-yl)sulfanylacetate CAS Name: 2-[[6-amino-9-(phenylmethyl)-8-purinyl]thio]acetate IUPAC Name: 2-(6-amino-9-benzylpurin-8-yl)sulfanylacetate Traditional Name: 2-[(6-amino-9-benzyl-purin-8-yl)thio]acetate Formula: C14H12N5O2S- MolecularWeight: 314.34238

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CN2C3=C(C(=NC=N3)N)N=C2SCC(=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)CN2C3=C(C(=NC=N3)N)N=C2SCC(=O)[O-]

InChI

InChI=1S/C14H13N5O2S/c15-12-11-13(17-8-16-12)19(6-9-4-2-1-3-5-9)14(18-11)22-7-10(20)21/h1-5,8H,6-7H2,(H,20,21)(H2,15,16,17)/p-1