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

C13H15ClN2O5 — CID 72724264

IUPAC(2S,3R,4R,5S,6R)-2-(6-chloro-1H-benzimidazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2nc3ccc(Cl)cc3[nH]2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H15ClN2O5/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
InChIKeySLMFUFSWCXRYKB-RMPHRYRLSA-N
MW314.73 g/mol
LogP-0.27
Rot. Bonds2

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

(2S,3R,4R,5S,6R)-2-(6-chloro-1H-benzimidazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 72724264) has the molecular formula C13H15ClN2O5 and a molecular weight of 314.73 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-(6-chloro-1H-benzimidazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-(6-chloro-1H-benzimidazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID72724264
Molecular FormulaC13H15ClN2O5
Molecular Weight314.73 g/mol
Exact Mass314.07
IUPAC Name(2S,3R,4R,5S,6R)-2-(6-chloro-1H-benzimidazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2nc3ccc(Cl)cc3[nH]2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H15ClN2O5/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
InChIKeySLMFUFSWCXRYKB-RMPHRYRLSA-N
XLogP-0.27
TPSA118.83 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 5-0.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R,4R,5S,6R)-2-(6-fluoro-1H-benzimidazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 72724263
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-iodo-1H-benzimidazol-2-yl)oxolane-3,4-diol
CID 10904882
(2R,3R,4S,5R)-2-(6-chloro-1,3-benzothiazol-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57499565
(2S,3R,4R,5S)-2-(4-chlorophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175028100
(2S,3R,4R,5S,6R)-2-(1H-benzimidazol-2-ylmethyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10589864
2-[3-(6-chloro-1H-benzimidazol-2-yl)phenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 123614765
N-(6-chloro-1,3-benzothiazol-2-yl)-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
CID 71731673
acetic acid;(3R,4S,5R,6R)-2-[(6-chloro-1H-indol-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66685146
3,7-dichloro-1H-quinoxalin-2-one
CID 131843116
(2R,3S,4S,5R,6R)-2-[(6-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126969255
(3R,4S,5R)-2-(5-amino-1H-imidazol-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67171845
(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;naphthalene
CID 68554455

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-(6-chloro-1H-benzimidazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-(6-chloro-1H-benzimidazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 72724264) is (2S,3R,4R,5S,6R)-2-(6-chloro-1H-benzimidazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-(6-chloro-1H-benzimidazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-(6-chloro-1H-benzimidazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2nc3ccc(Cl)cc3[nH]2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-(6-chloro-1H-benzimidazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is SLMFUFSWCXRYKB-RMPHRYRLSA-N. The full InChI is InChI=1S/C13H15ClN2O5/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-chloro-1H-benzimidazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-(6-chloro-1H-benzimidazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 314.73 g/mol, XLogP of -0.27, 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-chloro-1H-benzimidazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 72724264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).