(2S,3R,4R,5S,6R)-2-(6-fluoro-1H-benzimidazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol

C13H15FN2O5 — CID 72724263

IUPAC(2S,3R,4R,5S,6R)-2-(6-fluoro-1H-benzimidazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2nc3ccc(F)cc3[nH]2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H15FN2O5/c14-5-1-2-6-7(3-5)16-13(15-6)12-11(20)10(19)9(18)8(4-17)21-12/h1-3,8-12,17-20H,4H2,(H,15,16)/t8-,9-,10+,11-,12-/m1/s1
InChIKeyXBBGWUJXZYFSDH-RMPHRYRLSA-N
MW298.27 g/mol
LogP-0.78
Rot. Bonds2

About (2S,3R,4R,5S,6R)-2-(6-fluoro-1H-benzimidazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-(6-fluoro-1H-benzimidazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 72724263) has the molecular formula C13H15FN2O5 and a molecular weight of 298.27 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-(6-fluoro-1H-benzimidazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-(6-fluoro-1H-benzimidazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID72724263
Molecular FormulaC13H15FN2O5
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name(2S,3R,4R,5S,6R)-2-(6-fluoro-1H-benzimidazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2nc3ccc(F)cc3[nH]2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H15FN2O5/c14-5-1-2-6-7(3-5)16-13(15-6)12-11(20)10(19)9(18)8(4-17)21-12/h1-3,8-12,17-20H,4H2,(H,15,16)/t8-,9-,10+,11-,12-/m1/s1
InChIKeyXBBGWUJXZYFSDH-RMPHRYRLSA-N
XLogP-0.78
TPSA118.83 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 5-0.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R,4R,5S,6R)-2-(6-chloro-1H-benzimidazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 72724264
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-iodo-1H-benzimidazol-2-yl)oxolane-3,4-diol
CID 10904882
(2R,3S,4R)-2-(hydroxymethyl)-5-(1H-indol-2-yl)oxolane-3,4-diol
CID 11736785
(2S,3R,4R,5S,6R)-2-(1H-benzimidazol-2-ylmethyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10589864
(3R,4S,5R)-2-(5-amino-1H-imidazol-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67171845
2-(1H-benzimidazol-2-ylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 18884451
(2S,3R,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1H-benzimidazol-4-yl)oxolane-3,4-diol
CID 67566039
(2S,3R,4R,5S,6R)-2-[1-[(4-fluorophenyl)methyl]indol-6-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58948007
(3S,6S)-2-(hydroxymethyl)-6-phenyloxane-3,4,5-triol
CID 134968723
6-fluoro-2-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole
CID 71367754
(2S,4S,5S)-2-(4-fluorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71182083
[(2S,3R)-3-(4-fluorophenyl)oxiran-2-yl]methanol
CID 119084986

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-(6-fluoro-1H-benzimidazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-(6-fluoro-1H-benzimidazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 72724263) is (2S,3R,4R,5S,6R)-2-(6-fluoro-1H-benzimidazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-(6-fluoro-1H-benzimidazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-(6-fluoro-1H-benzimidazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2nc3ccc(F)cc3[nH]2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-(6-fluoro-1H-benzimidazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is XBBGWUJXZYFSDH-RMPHRYRLSA-N. The full InChI is InChI=1S/C13H15FN2O5/c14-5-1-2-6-7(3-5)16-13(15-6)12-11(20)10(19)9(18)8(4-17)21-12/h1-3,8-12,17-20H,4H2,(H,15,16)/t8-,9-,10+,11-,12-/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-(6-fluoro-1H-benzimidazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-(6-fluoro-1H-benzimidazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 298.27 g/mol, XLogP of -0.78, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-(6-fluoro-1H-benzimidazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 72724263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).