[5-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-3-ethoxy-2-iodanyl-phenyl] propane-1-sulfonate

Systemtic Name: [5-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-3-ethoxy-2-iodanyl-phenyl] propane-1-sulfonate Openeye Name: [5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-ethoxy-2-iodo-phenyl] propane-1-sulfonate CAS Name: 1-propanesulfonic acid IUPAC Name: [5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-ethoxy-2-iodophenyl] propane-1-sulfonate Traditional Name: propane-1-sulfonic acid [5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-ethoxy-2-iodo-phenyl] ester Formula: C16H21IN4O4S MolecularWeight: 492.33181

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Descriptors Computed from Structure

Canonical SMILES:

CCCS(=O)(=O)OC1=CC(=CC(=C1I)OCC)CC2=CN=C(N=C2N)N

Isomeric SMILES

CCCS(=O)(=O)OC1=CC(=CC(=C1I)OCC)CC2=CN=C(N=C2N)N

InChI

InChI=1S/C16H21IN4O4S/c1-3-5-26(22,23)25-13-8-10(7-12(14(13)17)24-4-2)6-11-9-20-16(19)21-15(11)18/h7-9H,3-6H2,1-2H3,(H4,18,19,20,21)