UX0

(1S,2R,3R,5R)-3-(HYDROXYMETHYL)-5-((5-METHOXYQUINAZOLIN-4-YL)AMINO)CYCLOPENTANE-1,2-DIOL

Created:2015-09-22
Last modified:  2016-10-05

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Chemical Details

Formal Charge0
Atom Count41
Chiral Atom Count4
Bond Count43
Aromatic Bond Count11
2D diagram of UX0

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Chemical Component Summary

Name(1S,2R,3R,5R)-3-(HYDROXYMETHYL)-5-((5-METHOXYQUINAZOLIN-4-YL)AMINO)CYCLOPENTANE-1,2-DIOL
Systematic Name (OpenEye OEToolkits)(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[(5-methoxyquinazolin-4-yl)amino]cyclopentane-1,2-diol
FormulaC15 H19 N3 O4
Molecular Weight305.329
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385COc1cccc2ncnc(N[CH]3C[CH](CO)[CH](O)[CH]3O)c12
SMILESOpenEye OEToolkits1.7.6COc1cccc2c1c(ncn2)NC3CC(C(C3O)O)CO
Canonical SMILESCACTVS3.385 COc1cccc2ncnc(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)c12
Canonical SMILESOpenEye OEToolkits1.7.6 COc1cccc2c1c(ncn2)N[C@@H]3C[C@@H]([C@H]([C@H]3O)O)CO
InChIInChI1.03 InChI=1S/C15H19N3O4/c1-22-11-4-2-3-9-12(11)15(17-7-16-9)18-10-5-8(6-19)13(20)14(10)21/h2-4,7-8,10,13-14,19-21H,5-6H2,1H3,(H,16,17,18)/t8-,10-,13-,14+/m1/s1
InChIKeyInChI1.03 VWYRWNYOVVVFRV-NKBRHBOISA-N

Related Resource References

Resource NameReference
PubChem 122172807