4-[[6-(ethylcarbamothioylamino)-7H-purin-8-yl]methyl]benzenesulfonic acid

Systemtic Name: 4-[[6-(ethylcarbamothioylamino)-7H-purin-8-yl]methyl]benzenesulfonic acid Openeye Name: 4-[[6-(ethylcarbamothioylamino)-7H-purin-8-yl]methyl]benzenesulfonic acid CAS Name: 4-[[6-[[ethylamino(sulfanylidene)methyl]amino]-7H-purin-8-yl]methyl]benzenesulfonic acid IUPAC Name: 4-[[6-(ethylcarbamothioylamino)-7H-purin-8-yl]methyl]benzenesulfonic acid Traditional Name: 4-[[6-(ethylthiocarbamoylamino)-7H-purin-8-yl]methyl]besylic acid Formula: C15H16N6O3S2 MolecularWeight: 392.45594

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Descriptors Computed from Structure

Canonical SMILES:

CCNC(=S)NC1=NC=NC2=C1NC(=N2)CC3=CC=C(C=C3)S(=O)(=O)O

Isomeric SMILES

CCNC(=S)NC1=NC=NC2=C1NC(=N2)CC3=CC=C(C=C3)S(=O)(=O)O

InChI

InChI=1S/C15H16N6O3S2/c1-2-16-15(25)21-14-12-13(17-8-18-14)20-11(19-12)7-9-3-5-10(6-4-9)26(22,23)24/h3-6,8H,2,7H2,1H3,(H,22,23,24)(H3,16,17,18,19,20,21,25)