[(2R,3S,5R)-2-(hydroxymethyl)-5-(7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)oxolan-3-yl] acetate

C17H17N3O4S — CID 67428584

IUPAC[(2R,3S,5R)-2-(hydroxymethyl)-5-(7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](n2cnc3c(-c4cccs4)ccnc32)O[C@@H]1CO
InChIInChI=1S/C17H17N3O4S/c1-10(22)23-12-7-15(24-13(12)8-21)20-9-19-16-11(4-5-18-17(16)20)14-3-2-6-25-14/h2-6,9,12-13,15,21H,7-8H2,1H3/t12-,13+,15+/m0/s1
InChIKeyYZTLDBDLKHTJDW-GZBFAFLISA-N
MW359.41 g/mol
LogP2.37
Rot. Bonds4

About [(2R,3S,5R)-2-(hydroxymethyl)-5-(7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)oxolan-3-yl] acetate

[(2R,3S,5R)-2-(hydroxymethyl)-5-(7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)oxolan-3-yl] acetate (PubChem CID 67428584) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is [(2R,3S,5R)-2-(hydroxymethyl)-5-(7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,5R)-2-(hydroxymethyl)-5-(7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)oxolan-3-yl] acetate
PubChem CID67428584
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Name[(2R,3S,5R)-2-(hydroxymethyl)-5-(7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](n2cnc3c(-c4cccs4)ccnc32)O[C@@H]1CO
InChIInChI=1S/C17H17N3O4S/c1-10(22)23-12-7-15(24-13(12)8-21)20-9-19-16-11(4-5-18-17(16)20)14-3-2-6-25-14/h2-6,9,12-13,15,21H,7-8H2,1H3/t12-,13+,15+/m0/s1
InChIKeyYZTLDBDLKHTJDW-GZBFAFLISA-N
XLogP2.37
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-(hydroxymethyl)-5-(7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3S,5R)-2-(hydroxymethyl)-5-(7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)oxolan-3-yl] acetate (CID 67428584) is [(2R,3S,5R)-2-(hydroxymethyl)-5-(7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,5R)-2-(hydroxymethyl)-5-(7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3S,5R)-2-(hydroxymethyl)-5-(7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)oxolan-3-yl] acetate is CC(=O)O[C@H]1C[C@H](n2cnc3c(-c4cccs4)ccnc32)O[C@@H]1CO.
What is the InChIKey of [(2R,3S,5R)-2-(hydroxymethyl)-5-(7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)oxolan-3-yl] acetate?
The InChIKey is YZTLDBDLKHTJDW-GZBFAFLISA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-10(22)23-12-7-15(24-13(12)8-21)20-9-19-16-11(4-5-18-17(16)20)14-3-2-6-25-14/h2-6,9,12-13,15,21H,7-8H2,1H3/t12-,13+,15+/m0/s1.
What are the key properties of [(2R,3S,5R)-2-(hydroxymethyl)-5-(7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)oxolan-3-yl] acetate?
[(2R,3S,5R)-2-(hydroxymethyl)-5-(7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)oxolan-3-yl] acetate has a molecular weight of 359.41 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-2-(hydroxymethyl)-5-(7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)oxolan-3-yl] acetate is sourced from PubChem (CID 67428584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).