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

C18H30FN3O11 — CID 123503292

IUPAC2-[6-[2-[1-(2-fluoroethyl)triazol-4-yl]ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol
SMILESOCC1OC(O)(OC2C(CO)OC(OCCc3cn(CCF)nn3)C(O)C2O)C(O)CC1O
InChIInChI=1S/C18H30FN3O11/c19-2-3-22-6-9(20-21-22)1-4-30-17-15(28)14(27)16(12(8-24)31-17)33-18(29)13(26)5-10(25)11(7-23)32-18/h6,10-17,23-29H,1-5,7-8H2
InChIKeyRJRVFXLLAHGQAK-UHFFFAOYSA-N
MW483.45 g/mol
LogP-4.22
Rot. Bonds10

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

2-[6-[2-[1-(2-fluoroethyl)triazol-4-yl]ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol (PubChem CID 123503292) has the molecular formula C18H30FN3O11 and a molecular weight of 483.45 g/mol. Its IUPAC name is 2-[6-[2-[1-(2-fluoroethyl)triazol-4-yl]ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol.

Molecular Properties

Compound Name2-[6-[2-[1-(2-fluoroethyl)triazol-4-yl]ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol
PubChem CID123503292
Molecular FormulaC18H30FN3O11
Molecular Weight483.45 g/mol
Exact Mass483.19
IUPAC Name2-[6-[2-[1-(2-fluoroethyl)triazol-4-yl]ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol
SMILESOCC1OC(O)(OC2C(CO)OC(OCCc3cn(CCF)nn3)C(O)C2O)C(O)CC1O
InChIInChI=1S/C18H30FN3O11/c19-2-3-22-6-9(20-21-22)1-4-30-17-15(28)14(27)16(12(8-24)31-17)33-18(29)13(26)5-10(25)11(7-23)32-18/h6,10-17,23-29H,1-5,7-8H2
InChIKeyRJRVFXLLAHGQAK-UHFFFAOYSA-N
XLogP-4.22
TPSA209.24 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500483.45
LogP ≤ 5-4.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[1-(2-fluoroethyl)triazol-4-yl]ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol?
The IUPAC name of 2-[6-[2-[1-(2-fluoroethyl)triazol-4-yl]ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol (CID 123503292) is 2-[6-[2-[1-(2-fluoroethyl)triazol-4-yl]ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol.
What is the SMILES notation for 2-[6-[2-[1-(2-fluoroethyl)triazol-4-yl]ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol?
The canonical SMILES for 2-[6-[2-[1-(2-fluoroethyl)triazol-4-yl]ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol is OCC1OC(O)(OC2C(CO)OC(OCCc3cn(CCF)nn3)C(O)C2O)C(O)CC1O.
What is the InChIKey of 2-[6-[2-[1-(2-fluoroethyl)triazol-4-yl]ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol?
The InChIKey is RJRVFXLLAHGQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30FN3O11/c19-2-3-22-6-9(20-21-22)1-4-30-17-15(28)14(27)16(12(8-24)31-17)33-18(29)13(26)5-10(25)11(7-23)32-18/h6,10-17,23-29H,1-5,7-8H2.
What are the key properties of 2-[6-[2-[1-(2-fluoroethyl)triazol-4-yl]ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol?
2-[6-[2-[1-(2-fluoroethyl)triazol-4-yl]ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol has a molecular weight of 483.45 g/mol, XLogP of -4.22, 10 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[1-(2-fluoroethyl)triazol-4-yl]ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol is sourced from PubChem (CID 123503292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).