2-[1-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C14H23N3O9 — CID 123139310

IUPAC2-[1-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1CC(O)C(O)C(n2cc(C3OC(CO)C(O)C(O)C3O)nn2)O1
InChIInChI=1S/C14H23N3O9/c18-3-5-1-7(20)9(21)14(25-5)17-2-6(15-16-17)13-12(24)11(23)10(22)8(4-19)26-13/h2,5,7-14,18-24H,1,3-4H2
InChIKeyOGGMZLGTKHWXDO-UHFFFAOYSA-N
MW377.35 g/mol
LogP-4.21
Rot. Bonds4

About 2-[1-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[1-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 123139310) has the molecular formula C14H23N3O9 and a molecular weight of 377.35 g/mol. Its IUPAC name is 2-[1-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[1-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID123139310
Molecular FormulaC14H23N3O9
Molecular Weight377.35 g/mol
Exact Mass377.14
IUPAC Name2-[1-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1CC(O)C(O)C(n2cc(C3OC(CO)C(O)C(O)C3O)nn2)O1
InChIInChI=1S/C14H23N3O9/c18-3-5-1-7(20)9(21)14(25-5)17-2-6(15-16-17)13-12(24)11(23)10(22)8(4-19)26-13/h2,5,7-14,18-24H,1,3-4H2
InChIKeyOGGMZLGTKHWXDO-UHFFFAOYSA-N
XLogP-4.21
TPSA190.78 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500377.35
LogP ≤ 5-4.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[1-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 123139310) is 2-[1-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[1-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[1-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1CC(O)C(O)C(n2cc(C3OC(CO)C(O)C(O)C3O)nn2)O1.
What is the InChIKey of 2-[1-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is OGGMZLGTKHWXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O9/c18-3-5-1-7(20)9(21)14(25-5)17-2-6(15-16-17)13-12(24)11(23)10(22)8(4-19)26-13/h2,5,7-14,18-24H,1,3-4H2.
What are the key properties of 2-[1-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[1-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 377.35 g/mol, XLogP of -4.21, 4 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 123139310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).