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

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

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

Isomeric SMILES

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

InChI

InChI=1S/C17H23IN4O4S/c1-4-10(3)27(23,24)26-14-8-11(7-13(15(14)18)25-5-2)6-12-9-21-17(20)22-16(12)19/h7-10H,4-6H2,1-3H3,(H4,19,20,21,22)