[6-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-1-ethyl-indol-4-yl] butane-2-sulfonate

Systemtic Name: [6-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-1-ethyl-indol-4-yl] butane-2-sulfonate Openeye Name: [6-[(2,4-diaminopyrimidin-5-yl)methyl]-1-ethyl-indol-4-yl] butane-2-sulfonate CAS Name: 2-butanesulfonic acid IUPAC Name: [6-[(2,4-diaminopyrimidin-5-yl)methyl]-1-ethylindol-4-yl] butane-2-sulfonate Traditional Name: butane-2-sulfonic acid [6-[(2,4-diaminopyrimidin-5-yl)methyl]-1-ethyl-indol-4-yl] ester Formula: C19H25N5O3S MolecularWeight: 403.4985

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)S(=O)(=O)OC1=CC(=CC2=C1C=CN2CC)CC3=CN=C(N=C3N)N

Isomeric SMILES

CCC(C)S(=O)(=O)OC1=CC(=CC2=C1C=CN2CC)CC3=CN=C(N=C3N)N

InChI

InChI=1S/C19H25N5O3S/c1-4-12(3)28(25,26)27-17-10-13(8-14-11-22-19(21)23-18(14)20)9-16-15(17)6-7-24(16)5-2/h6-7,9-12H,4-5,8H2,1-3H3,(H4,20,21,22,23)