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

C14H18N2O5 — CID 10589864

IUPAC(2S,3R,4R,5S,6R)-2-(1H-benzimidazol-2-ylmethyl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Cc2nc3ccccc3[nH]2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H18N2O5/c17-6-10-13(19)14(20)12(18)9(21-10)5-11-15-7-3-1-2-4-8(7)16-11/h1-4,9-10,12-14,17-20H,5-6H2,(H,15,16)/t9-,10+,12-,13+,14+/m0/s1
InChIKeyVCRHUKJLKOMZMO-SZZQBSIJSA-N
MW294.31 g/mol
LogP-1.05
Rot. Bonds3

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

(2S,3R,4R,5S,6R)-2-(1H-benzimidazol-2-ylmethyl)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 10589864) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-(1H-benzimidazol-2-ylmethyl)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-(1H-benzimidazol-2-ylmethyl)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID10589864
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name(2S,3R,4R,5S,6R)-2-(1H-benzimidazol-2-ylmethyl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Cc2nc3ccccc3[nH]2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H18N2O5/c17-6-10-13(19)14(20)12(18)9(21-10)5-11-15-7-3-1-2-4-8(7)16-11/h1-4,9-10,12-14,17-20H,5-6H2,(H,15,16)/t9-,10+,12-,13+,14+/m0/s1
InChIKeyVCRHUKJLKOMZMO-SZZQBSIJSA-N
XLogP-1.05
TPSA118.83 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 5-1.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,5S,6R)-2-(1H-benzimidazol-2-ylmethyl)-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

2-(1H-benzimidazol-2-ylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 18884451
2-[(4-methyl-1,3-dioxetan-2-yl)methyl]-1H-benzimidazole
CID 70794435
2-(piperidin-4-ylmethyl)-1H-benzimidazole
CID 14012861
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-(1H-benzimidazol-2-ylsulfanyl)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102288621
ethane;2-(piperidin-4-ylmethyl)-1H-benzimidazole
CID 162156839
(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;naphthalene
CID 68554455
(2S,3R,4R,5S,6R)-2-(6-chloro-1H-benzimidazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 72724264
CID 58296357
CID 58296357
2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 4670797
(2S,3R,4S,5R)-2-[(2-bromophenyl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66561949
4-(1H-benzimidazol-2-ylmethyl)cyclohexane-1-carboxylic acid
CID 18378994
1H-benzimidazol-2-ylmethanamine;hydrate
CID 23192500

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-(1H-benzimidazol-2-ylmethyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-(1H-benzimidazol-2-ylmethyl)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 10589864) is (2S,3R,4R,5S,6R)-2-(1H-benzimidazol-2-ylmethyl)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-(1H-benzimidazol-2-ylmethyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-(1H-benzimidazol-2-ylmethyl)-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](Cc2nc3ccccc3[nH]2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-(1H-benzimidazol-2-ylmethyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is VCRHUKJLKOMZMO-SZZQBSIJSA-N. The full InChI is InChI=1S/C14H18N2O5/c17-6-10-13(19)14(20)12(18)9(21-10)5-11-15-7-3-1-2-4-8(7)16-11/h1-4,9-10,12-14,17-20H,5-6H2,(H,15,16)/t9-,10+,12-,13+,14+/m0/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-(1H-benzimidazol-2-ylmethyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-(1H-benzimidazol-2-ylmethyl)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 294.31 g/mol, XLogP of -1.05, 3 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-(1H-benzimidazol-2-ylmethyl)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 10589864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).