5-[2-[2-(7H-purin-6-ylsulfanyl)ethanoylamino]ethylamino]naphthalene-1-sulfonic acid

Systemtic Name: 5-[2-[2-(7H-purin-6-ylsulfanyl)ethanoylamino]ethylamino]naphthalene-1-sulfonic acid Openeye Name: 5-[2-[[2-(7H-purin-6-ylsulfanyl)acetyl]amino]ethylamino]naphthalene-1-sulfonic acid CAS Name: 5-[2-[[1-oxo-2-(7H-purin-6-ylthio)ethyl]amino]ethylamino]-1-naphthalenesulfonic acid IUPAC Name: 5-[2-[[2-(7H-purin-6-ylsulfanyl)acetyl]amino]ethylamino]naphthalene-1-sulfonic acid Traditional Name: 5-[2-[[2-(7H-purin-6-ylthio)acetyl]amino]ethylamino]naphthalene-1-sulfonic acid Formula: C19H18N6O4S2 MolecularWeight: 458.51402

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=C(C=CC=C2S(=O)(=O)O)C(=C1)NCCNC(=O)CSC3=NC=NC4=C3NC=N4

Isomeric SMILES

C1=CC2=C(C=CC=C2S(=O)(=O)O)C(=C1)NCCNC(=O)CSC3=NC=NC4=C3NC=N4

InChI

InChI=1S/C19H18N6O4S2/c26-16(9-30-19-17-18(23-10-22-17)24-11-25-19)21-8-7-20-14-5-1-4-13-12(14)3-2-6-15(13)31(27,28)29/h1-6,10-11,20H,7-9H2,(H,21,26)(H,27,28,29)(H,22,23,24,25)