KS3

(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(3-naphthalen-2-yl-1~{H}-1,2,4-triazol-5-yl)oxane-3,4,5-triol

Created: 2016-08-19
Last modified:  2017-05-31

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Chemical Details

Formal Charge0
Atom Count45
Chiral Atom Count5
Bond Count48
Aromatic Bond Count16
2D diagram of KS3
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Chemical Component Summary

Name(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(3-naphthalen-2-yl-1~{H}-1,2,4-triazol-5-yl)oxane-3,4,5-triol
Systematic Name (OpenEye OEToolkits)(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(3-naphthalen-2-yl-1~{H}-1,2,4-triazol-5-yl)oxane-3,4,5-triol
FormulaC18 H19 N3 O5
Molecular Weight357.361
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH]nc(n2)c3ccc4ccccc4c3
SMILESOpenEye OEToolkits2.0.5c1ccc2cc(ccc2c1)c3nc([nH]n3)C4C(C(C(C(O4)CO)O)O)O
Canonical SMILESCACTVS3.385 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2[nH]nc(n2)c3ccc4ccccc4c3
Canonical SMILESOpenEye OEToolkits2.0.5 c1ccc2cc(ccc2c1)c3nc([nH]n3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChIInChI1.03 InChI=1S/C18H19N3O5/c22-8-12-13(23)14(24)15(25)16(26-12)18-19-17(20-21-18)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-16,22-25H,8H2,(H,19,20,21)/t12-,13-,14+,15-,16-/m1/s1
InChIKeyInChI1.03 FJYFMJBUCUOYNH-IBEHDNSVSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2408225
PubChem 71522431
ChEMBL CHEMBL2408225