9L8

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

Created: 2017-06-01
Last modified:  2017-09-27

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Chemical Details

Formal Charge0
Atom Count46
Chiral Atom Count5
Bond Count49
Aromatic Bond Count16
2D diagram of 9L8
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Chemical Component Summary

Name(2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(3-naphthalen-2-yl-1~{H}-1,2,4-triazol-5-yl)oxane-3,4-diol
Systematic Name (OpenEye OEToolkits)(2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(3-naphthalen-2-yl-1~{H}-1,2,4-triazol-5-yl)oxane-3,4-diol
FormulaC18 H20 N4 O4
Molecular Weight356.376
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1c2[nH]nc(n2)c3ccc4ccccc4c3
SMILESOpenEye OEToolkits2.0.6c1ccc2cc(ccc2c1)c3nc([nH]n3)C4C(C(C(C(O4)CO)O)O)N
Canonical SMILESCACTVS3.385 N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c2[nH]nc(n2)c3ccc4ccccc4c3
Canonical SMILESOpenEye OEToolkits2.0.6 c1ccc2cc(ccc2c1)c3nc([nH]n3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)N
InChIInChI1.03 InChI=1S/C18H20N4O4/c19-13-15(25)14(24)12(8-23)26-16(13)18-20-17(21-22-18)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-16,23-25H,8,19H2,(H,20,21,22)/t12-,13-,14-,15-,16-/m1/s1
InChIKeyInChI1.03 IMNCDLXOKIGZHY-OXGONZEZSA-N

Related Resource References

Resource NameReference
PubChem 131633004
ChEMBL CHEMBL4068103