CKL

4-[(2-azanyl-4-oxidanylidene-7,8-dihydro-3~{H}-pteridin-6-yl)methylamino]-~{N}-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide

Created: 2019-04-25
Last modified:  2020-02-12

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count55
Chiral Atom Count0
Bond Count58
Aromatic Bond Count12
2D diagram of CKL
Toggle HydrogenToggle Labels

Chemical Component Summary

Name4-[(2-azanyl-4-oxidanylidene-7,8-dihydro-3~{H}-pteridin-6-yl)methylamino]-~{N}-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
Systematic Name (OpenEye OEToolkits)4-[(2-azanyl-4-oxidanylidene-7,8-dihydro-3~{H}-pteridin-6-yl)methylamino]-~{N}-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
FormulaC19 H21 N9 O5 S
Molecular Weight487.492
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385COc1ncnc(N[S](=O)(=O)c2ccc(NCC3=NC4=C(NC3)N=C(N)NC4=O)cc2)c1OC
SMILESOpenEye OEToolkits2.0.6COc1c(ncnc1OC)NS(=O)(=O)c2ccc(cc2)NCC3=NC4=C(NC3)N=C(NC4=O)N
Canonical SMILESCACTVS3.385 COc1ncnc(N[S](=O)(=O)c2ccc(NCC3=NC4=C(NC3)N=C(N)NC4=O)cc2)c1OC
Canonical SMILESOpenEye OEToolkits2.0.6 COc1c(ncnc1OC)NS(=O)(=O)c2ccc(cc2)NCC3=NC4=C(NC3)N=C(NC4=O)N
InChIInChI1.03 InChI=1S/C19H21N9O5S/c1-32-14-16(23-9-24-18(14)33-2)28-34(30,31)12-5-3-10(4-6-12)21-7-11-8-22-15-13(25-11)17(29)27-19(20)26-15/h3-6,9,21H,7-8H2,1-2H3,(H,23,24,28)(H4,20,22,26,27,29)
InChIKeyInChI1.03 YQBRQWRFWGQPMG-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 145945983