CNK

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

Created: 2017-11-28
Last modified:  2018-02-28

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Chemical Details

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

Name(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(5-naphthalen-1-yl-4~{H}-1,2,4-triazol-3-yl)oxane-3,4,5-triol
Systematic Name (OpenEye OEToolkits)(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(5-naphthalen-1-yl-4~{H}-1,2,4-triazol-3-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]c(nn2)c3cccc4ccccc34
SMILESOpenEye OEToolkits2.0.6c1ccc2c(c1)cccc2c3[nH]c(nn3)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]c(nn2)c3cccc4ccccc34
Canonical SMILESOpenEye OEToolkits2.0.6 c1ccc2c(c1)cccc2c3[nH]c(nn3)[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)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12-16,22-25H,8H2,(H,19,20,21)/t12-,13-,14+,15-,16-/m1/s1
InChIKeyInChI1.03 UGWCMNZLMGJTJS-IBEHDNSVSA-N

Related Resource References

Resource NameReference
PubChem 132281934
ChEMBL CHEMBL4164542