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

Systemtic Name: [5-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-3-ethoxy-2-iodanyl-phenyl] oxane-4-sulfonate Openeye Name: [5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-ethoxy-2-iodo-phenyl] tetrahydropyran-4-sulfonate CAS Name: 4-oxanesulfonic acid [5-[(2,4-diamino-5-pyrimidinyl)methyl]-3-ethoxy-2-iodophenyl] ester IUPAC Name: [5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-ethoxy-2-iodophenyl] oxane-4-sulfonate Traditional Name: tetrahydropyran-4-sulfonic acid [5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-ethoxy-2-iodo-phenyl] ester Formula: C18H23IN4O5S MolecularWeight: 534.36849

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C(=CC(=C1)CC2=CN=C(N=C2N)N)OS(=O)(=O)C3CCOCC3)I

Isomeric SMILES

CCOC1=C(C(=CC(=C1)CC2=CN=C(N=C2N)N)OS(=O)(=O)C3CCOCC3)I

InChI

InChI=1S/C18H23IN4O5S/c1-2-27-14-8-11(7-12-10-22-18(21)23-17(12)20)9-15(16(14)19)28-29(24,25)13-3-5-26-6-4-13/h8-10,13H,2-7H2,1H3,(H4,20,21,22,23)