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

Systemtic Name: [5-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-3-ethoxy-2-iodanyl-phenyl] 2-methylpropane-1-sulfonate Openeye Name: [5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-ethoxy-2-iodo-phenyl] 2-methylpropane-1-sulfonate CAS Name: 2-methyl-1-propanesulfonic acid IUPAC Name: [5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-ethoxy-2-iodophenyl] 2-methylpropane-1-sulfonate Traditional Name: 2-methylpropane-1-sulfonic acid [5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-ethoxy-2-iodo-phenyl] ester Formula: C17H23IN4O4S MolecularWeight: 506.35839

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H23IN4O4S/c1-4-25-13-6-11(5-12-8-21-17(20)22-16(12)19)7-14(15(13)18)26-27(23,24)9-10(2)3/h6-8,10H,4-5,9H2,1-3H3,(H4,19,20,21,22)