(2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]benzimidazol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C22H26N2O5 — CID 11326994

IUPAC(2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]benzimidazol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cn2cnc3cccc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c32)cc1
InChIInChI=1S/C22H26N2O5/c1-2-13-6-8-14(9-7-13)10-24-12-23-16-5-3-4-15(18(16)24)22-21(28)20(27)19(26)17(11-25)29-22/h3-9,12,17,19-22,25-28H,2,10-11H2,1H3/t17-,19-,20+,21-,22+/m1/s1
InChIKeyPZAHDCKYENQUIM-VOFPXKNKSA-N
MW398.46 g/mol
LogP1.16
Rot. Bonds5

About (2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]benzimidazol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]benzimidazol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 11326994) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]benzimidazol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]benzimidazol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID11326994
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]benzimidazol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cn2cnc3cccc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c32)cc1
InChIInChI=1S/C22H26N2O5/c1-2-13-6-8-14(9-7-13)10-24-12-23-16-5-3-4-15(18(16)24)22-21(28)20(27)19(26)17(11-25)29-22/h3-9,12,17,19-22,25-28H,2,10-11H2,1H3/t17-,19-,20+,21-,22+/m1/s1
InChIKeyPZAHDCKYENQUIM-VOFPXKNKSA-N
XLogP1.16
TPSA107.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3R,4R,5R,6S)-3-[3-[(4-ethylphenyl)methyl]benzimidazol-4-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 69038186
(2S,3R,4S,5R)-2-(4-amino-5-benzylpyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11428246
5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(4-ethoxyphenyl)methyl]pyrimidine-2,4-dione
CID 129218111
(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[3-[(4-thiophen-3-ylphenyl)methyl]benzimidazol-4-yl]peroxyoxane-2,4,5-triol
CID 87523182
(2R,3S,4R,5S,6R)-2-(3-chloro-2-fluorophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71730536
(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46927885
(2S,3R,4R,5S)-2-[6-[(4-ethylphenyl)methyl]pyrazin-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71057705
(2R,3S,4R)-2-(hydroxymethyl)-5-(2-iodo-3-pyridinyl)oxolane-3,4-diol
CID 91505027
(2R,3R,4S,5S,6R)-2-[4-[(4-ethylphenyl)methyl]-5-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 53472875
(2R,3S,4R,5R)-2-(hydroxymethyl)-6-(2-octoxyphenyl)oxane-3,4,5-triol
CID 22859364
1-benzyl-7-methylbenzimidazole
CID 10933051
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71076971

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]benzimidazol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]benzimidazol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 11326994) is (2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]benzimidazol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]benzimidazol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]benzimidazol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCc1ccc(Cn2cnc3cccc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c32)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]benzimidazol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is PZAHDCKYENQUIM-VOFPXKNKSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-2-13-6-8-14(9-7-13)10-24-12-23-16-5-3-4-15(18(16)24)22-21(28)20(27)19(26)17(11-25)29-22/h3-9,12,17,19-22,25-28H,2,10-11H2,1H3/t17-,19-,20+,21-,22+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]benzimidazol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]benzimidazol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 398.46 g/mol, XLogP of 1.16, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]benzimidazol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 11326994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).