9LE

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

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

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Chemical Details

Formal Charge0
Atom Count47
Chiral Atom Count5
Bond Count50
Aromatic Bond Count16
2D diagram of 9LE
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Chemical Component Summary

Name(2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(4-naphthalen-2-yl-1~{H}-imidazol-2-yl)oxane-3,4-diol
Systematic Name (OpenEye OEToolkits)(2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(4-naphthalen-2-yl-1~{H}-imidazol-2-yl)oxane-3,4-diol
FormulaC19 H21 N3 O4
Molecular Weight355.388
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1c2[nH]cc(n2)c3ccc4ccccc4c3
SMILESOpenEye OEToolkits2.0.6c1ccc2cc(ccc2c1)c3c[nH]c(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]cc(n2)c3ccc4ccccc4c3
Canonical SMILESOpenEye OEToolkits2.0.6 c1ccc2cc(ccc2c1)c3c[nH]c(n3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)N
InChIInChI1.03 InChI=1S/C19H21N3O4/c20-15-17(25)16(24)14(9-23)26-18(15)19-21-8-13(22-19)12-6-5-10-3-1-2-4-11(10)7-12/h1-8,14-18,23-25H,9,20H2,(H,21,22)/t14-,15-,16-,17-,18-/m1/s1
InChIKeyInChI1.03 VXVNVASERGBQNT-DUQPFJRNSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4101331
PubChem 131633002
ChEMBL CHEMBL4101331