(3R,4S,5S,6R)-2-[4-[(1S)-1-(3-fluorophenyl)-1-hydroxyethyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C16H20FN3O6 — CID 171357987

IUPAC(3R,4S,5S,6R)-2-[4-[(1S)-1-(3-fluorophenyl)-1-hydroxyethyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC[C@](O)(c1cccc(F)c1)c1cn(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1
InChIInChI=1S/C16H20FN3O6/c1-16(25,8-3-2-4-9(17)5-8)11-6-20(19-18-11)15-14(24)13(23)12(22)10(7-21)26-15/h2-6,10,12-15,21-25H,7H2,1H3/t10-,12-,13+,14-,15?,16+/m1/s1
InChIKeyWBMOKBVCAMUJIP-OMSXQUQNSA-N
MW369.35 g/mol
LogP-1.35
Rot. Bonds4

About (3R,4S,5S,6R)-2-[4-[(1S)-1-(3-fluorophenyl)-1-hydroxyethyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

(3R,4S,5S,6R)-2-[4-[(1S)-1-(3-fluorophenyl)-1-hydroxyethyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 171357987) has the molecular formula C16H20FN3O6 and a molecular weight of 369.35 g/mol. Its IUPAC name is (3R,4S,5S,6R)-2-[4-[(1S)-1-(3-fluorophenyl)-1-hydroxyethyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4S,5S,6R)-2-[4-[(1S)-1-(3-fluorophenyl)-1-hydroxyethyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID171357987
Molecular FormulaC16H20FN3O6
Molecular Weight369.35 g/mol
Exact Mass369.13
IUPAC Name(3R,4S,5S,6R)-2-[4-[(1S)-1-(3-fluorophenyl)-1-hydroxyethyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC[C@](O)(c1cccc(F)c1)c1cn(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1
InChIInChI=1S/C16H20FN3O6/c1-16(25,8-3-2-4-9(17)5-8)11-6-20(19-18-11)15-14(24)13(23)12(22)10(7-21)26-15/h2-6,10,12-15,21-25H,7H2,1H3/t10-,12-,13+,14-,15?,16+/m1/s1
InChIKeyWBMOKBVCAMUJIP-OMSXQUQNSA-N
XLogP-1.35
TPSA141.09 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 5-1.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3R,4S,5R)-2-(4-tert-butyltriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 25098700
(2R,3R,4S,5S,6R)-2-[4-[amino-bis[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134519798
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]oxane-3,4,5-triol
CID 86731886
(3R,4S,5S,6R)-2-[4-[[bis[[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118051780
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-phenyltriazol-1-yl)oxane-3,4,5-triol
CID 11565773
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-pyridin-2-yltriazol-1-yl)oxane-3,4,5-triol
CID 46885335
(2R,3R,4S,5R,6R)-2-[4-(2-aminophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46886014
1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4-carboxylate
CID 91934062
(2R,3R,4S,5R,6R)-2-[4-(4-aminophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46886017
(2R,3R,4S,5S,6R)-2-[4-(4-bromophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46919202
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-pyridin-3-yltriazol-1-yl)oxane-3,4,5-triol
CID 46885373
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazole-4-carboxamide
CID 69091440

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-2-[4-[(1S)-1-(3-fluorophenyl)-1-hydroxyethyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (3R,4S,5S,6R)-2-[4-[(1S)-1-(3-fluorophenyl)-1-hydroxyethyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 171357987) is (3R,4S,5S,6R)-2-[4-[(1S)-1-(3-fluorophenyl)-1-hydroxyethyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (3R,4S,5S,6R)-2-[4-[(1S)-1-(3-fluorophenyl)-1-hydroxyethyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (3R,4S,5S,6R)-2-[4-[(1S)-1-(3-fluorophenyl)-1-hydroxyethyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is C[C@](O)(c1cccc(F)c1)c1cn(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1.
What is the InChIKey of (3R,4S,5S,6R)-2-[4-[(1S)-1-(3-fluorophenyl)-1-hydroxyethyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is WBMOKBVCAMUJIP-OMSXQUQNSA-N. The full InChI is InChI=1S/C16H20FN3O6/c1-16(25,8-3-2-4-9(17)5-8)11-6-20(19-18-11)15-14(24)13(23)12(22)10(7-21)26-15/h2-6,10,12-15,21-25H,7H2,1H3/t10-,12-,13+,14-,15?,16+/m1/s1.
What are the key properties of (3R,4S,5S,6R)-2-[4-[(1S)-1-(3-fluorophenyl)-1-hydroxyethyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(3R,4S,5S,6R)-2-[4-[(1S)-1-(3-fluorophenyl)-1-hydroxyethyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 369.35 g/mol, XLogP of -1.35, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-2-[4-[(1S)-1-(3-fluorophenyl)-1-hydroxyethyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 171357987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).