S-(7H-purin-6-yl) 2-benzamido-3-(7H-purin-6-ylsulfanyl)-3-pyridin-3-yl-propanethioate

Systemtic Name: S-(7H-purin-6-yl) 2-benzamido-3-(7H-purin-6-ylsulfanyl)-3-pyridin-3-yl-propanethioate Openeye Name: S-(7H-purin-6-yl) 2-benzamido-3-(7H-purin-6-ylsulfanyl)-3-(3-pyridyl)propanethioate CAS Name: 2-benzamido-3-(7H-purin-6-ylthio)-3-(3-pyridinyl)propanethioic acid S-(7H-purin-6-yl) ester IUPAC Name: S-(7H-purin-6-yl) 2-benzamido-3-(7H-purin-6-ylsulfanyl)-3-pyridin-3-ylpropanethioate Traditional Name: 2-benzamido-3-(7H-purin-6-ylthio)-3-(3-pyridyl)propanethioic acid S-(7H-purin-6-yl) ester Formula: C25H18N10O2S2 MolecularWeight: 554.60622

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C(=O)NC(C(C2=CN=CC=C2)SC3=NC=NC4=C3NC=N4)C(=O)SC5=NC=NC6=C5NC=N6

Isomeric SMILES

C1=CC=C(C=C1)C(=O)NC(C(C2=CN=CC=C2)SC3=NC=NC4=C3NC=N4)C(=O)SC5=NC=NC6=C5NC=N6

InChI

InChI=1S/C25H18N10O2S2/c36-22(14-5-2-1-3-6-14)35-16(25(37)39-24-18-21(30-11-28-18)32-13-34-24)19(15-7-4-8-26-9-15)38-23-17-20(29-10-27-17)31-12-33-23/h1-13,16,19H,(H,35,36)(H,27,29,31,33)(H,28,30,32,34)