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

Systemtic Name: [5-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-3-ethoxy-2-iodanyl-phenyl] 2,2-dimethylpropane-1-sulfonate Openeye Name: [5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-ethoxy-2-iodo-phenyl] 2,2-dimethylpropane-1-sulfonate CAS Name: 2,2-dimethyl-1-propanesulfonic acid IUPAC Name: [5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-ethoxy-2-iodophenyl] 2,2-dimethylpropane-1-sulfonate Traditional Name: 2,2-dimethylpropane-1-sulfonic acid [5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-ethoxy-2-iodo-phenyl] ester Formula: C18H25IN4O4S MolecularWeight: 520.38497

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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)C)I

Isomeric SMILES

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

InChI

InChI=1S/C18H25IN4O4S/c1-5-26-13-7-11(6-12-9-22-17(21)23-16(12)20)8-14(15(13)19)27-28(24,25)10-18(2,3)4/h7-9H,5-6,10H2,1-4H3,(H4,20,21,22,23)