(2R,3R,4S,5R)-2-(5-methylbenzimidazol-1-yl)oxane-3,4,5-triol

C13H16N2O4 — CID 171384766

IUPAC(2R,3R,4S,5R)-2-(5-methylbenzimidazol-1-yl)oxane-3,4,5-triol
SMILESCc1ccc2c(c1)ncn2[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H16N2O4/c1-7-2-3-9-8(4-7)14-6-15(9)13-12(18)11(17)10(16)5-19-13/h2-4,6,10-13,16-18H,5H2,1H3/t10-,11+,12-,13-/m1/s1
InChIKeyMTEIIMUEMOUYFA-YVECIDJPSA-N
MW264.28 g/mol
LogP-0.04
Rot. Bonds1

About (2R,3R,4S,5R)-2-(5-methylbenzimidazol-1-yl)oxane-3,4,5-triol

(2R,3R,4S,5R)-2-(5-methylbenzimidazol-1-yl)oxane-3,4,5-triol (PubChem CID 171384766) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(5-methylbenzimidazol-1-yl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(5-methylbenzimidazol-1-yl)oxane-3,4,5-triol
PubChem CID171384766
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name(2R,3R,4S,5R)-2-(5-methylbenzimidazol-1-yl)oxane-3,4,5-triol
SMILESCc1ccc2c(c1)ncn2[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H16N2O4/c1-7-2-3-9-8(4-7)14-6-15(9)13-12(18)11(17)10(16)5-19-13/h2-4,6,10-13,16-18H,5H2,1H3/t10-,11+,12-,13-/m1/s1
InChIKeyMTEIIMUEMOUYFA-YVECIDJPSA-N
XLogP-0.04
TPSA87.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(5-methylbenzimidazol-1-yl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R)-2-(5-methylbenzimidazol-1-yl)oxane-3,4,5-triol (CID 171384766) is (2R,3R,4S,5R)-2-(5-methylbenzimidazol-1-yl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(5-methylbenzimidazol-1-yl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R)-2-(5-methylbenzimidazol-1-yl)oxane-3,4,5-triol is Cc1ccc2c(c1)ncn2[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(5-methylbenzimidazol-1-yl)oxane-3,4,5-triol?
The InChIKey is MTEIIMUEMOUYFA-YVECIDJPSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-7-2-3-9-8(4-7)14-6-15(9)13-12(18)11(17)10(16)5-19-13/h2-4,6,10-13,16-18H,5H2,1H3/t10-,11+,12-,13-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(5-methylbenzimidazol-1-yl)oxane-3,4,5-triol?
(2R,3R,4S,5R)-2-(5-methylbenzimidazol-1-yl)oxane-3,4,5-triol has a molecular weight of 264.28 g/mol, XLogP of -0.04, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(5-methylbenzimidazol-1-yl)oxane-3,4,5-triol is sourced from PubChem (CID 171384766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).