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

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

CCOC1=C(C(=CC(=C1)CC2=CN=C(N=C2N)N)OS(=O)(=O)C(C)C)I

Isomeric SMILES

CCOC1=C(C(=CC(=C1)CC2=CN=C(N=C2N)N)OS(=O)(=O)C(C)C)I

InChI

InChI=1S/C16H21IN4O4S/c1-4-24-12-6-10(5-11-8-20-16(19)21-15(11)18)7-13(14(12)17)25-26(22,23)9(2)3/h6-9H,4-5H2,1-3H3,(H4,18,19,20,21)