(2R,3S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-ethynyl-2-(hydroxymethyl)-4-(trifluoromethyl)oxolan-3-ol

C14H13F3N4O3 — CID 129212163

IUPAC(2R,3S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-ethynyl-2-(hydroxymethyl)-4-(trifluoromethyl)oxolan-3-ol
SMILESC#C[C@]1(CO)O[C@@H](n2cnc3c(N)ccnc32)[C@@H](C(F)(F)F)[C@@H]1O
InChIInChI=1S/C14H13F3N4O3/c1-2-13(5-22)10(23)8(14(15,16)17)12(24-13)21-6-20-9-7(18)3-4-19-11(9)21/h1,3-4,6,8,10,12,22-23H,5H2,(H2,18,19)/t8-,10-,12+,13+/m0/s1
InChIKeyFFVOKGVDCAAMAH-LOHPEHISSA-N
MW342.28 g/mol
LogP0.45
Rot. Bonds2

About (2R,3S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-ethynyl-2-(hydroxymethyl)-4-(trifluoromethyl)oxolan-3-ol

(2R,3S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-ethynyl-2-(hydroxymethyl)-4-(trifluoromethyl)oxolan-3-ol (PubChem CID 129212163) has the molecular formula C14H13F3N4O3 and a molecular weight of 342.28 g/mol. Its IUPAC name is (2R,3S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-ethynyl-2-(hydroxymethyl)-4-(trifluoromethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-ethynyl-2-(hydroxymethyl)-4-(trifluoromethyl)oxolan-3-ol
PubChem CID129212163
Molecular FormulaC14H13F3N4O3
Molecular Weight342.28 g/mol
Exact Mass342.09
IUPAC Name(2R,3S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-ethynyl-2-(hydroxymethyl)-4-(trifluoromethyl)oxolan-3-ol
SMILESC#C[C@]1(CO)O[C@@H](n2cnc3c(N)ccnc32)[C@@H](C(F)(F)F)[C@@H]1O
InChIInChI=1S/C14H13F3N4O3/c1-2-13(5-22)10(23)8(14(15,16)17)12(24-13)21-6-20-9-7(18)3-4-19-11(9)21/h1,3-4,6,8,10,12,22-23H,5H2,(H2,18,19)/t8-,10-,12+,13+/m0/s1
InChIKeyFFVOKGVDCAAMAH-LOHPEHISSA-N
XLogP0.45
TPSA106.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-ethenyl-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol
CID 129212153
9-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-1H-purin-6-one
CID 135912012
(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 21147838
(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 142617659
4-amino-1-[5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;2-ethynyl-4-fluoro-5-(7-fluoroimidazo[4,5-b]pyridin-3-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 160533284
[(2R,3S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxy-2-(hydroxymethyl)-4-methyloxolan-2-yl]imino-iminoazanium
CID 158228192
(2R,3S,5S)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 90321702
(2R,3R,5R)-5-(2-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 156627054
(2R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile
CID 137196659
(3R,4R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-fluorooxolan-3-ol
CID 129128392
2-amino-9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;(2R,3R,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-(aminomethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;methane
CID 158589838
(2R,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol
CID 59968635

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-ethynyl-2-(hydroxymethyl)-4-(trifluoromethyl)oxolan-3-ol?
The IUPAC name of (2R,3S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-ethynyl-2-(hydroxymethyl)-4-(trifluoromethyl)oxolan-3-ol (CID 129212163) is (2R,3S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-ethynyl-2-(hydroxymethyl)-4-(trifluoromethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-ethynyl-2-(hydroxymethyl)-4-(trifluoromethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-ethynyl-2-(hydroxymethyl)-4-(trifluoromethyl)oxolan-3-ol is C#C[C@]1(CO)O[C@@H](n2cnc3c(N)ccnc32)[C@@H](C(F)(F)F)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-ethynyl-2-(hydroxymethyl)-4-(trifluoromethyl)oxolan-3-ol?
The InChIKey is FFVOKGVDCAAMAH-LOHPEHISSA-N. The full InChI is InChI=1S/C14H13F3N4O3/c1-2-13(5-22)10(23)8(14(15,16)17)12(24-13)21-6-20-9-7(18)3-4-19-11(9)21/h1,3-4,6,8,10,12,22-23H,5H2,(H2,18,19)/t8-,10-,12+,13+/m0/s1.
What are the key properties of (2R,3S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-ethynyl-2-(hydroxymethyl)-4-(trifluoromethyl)oxolan-3-ol?
(2R,3S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-ethynyl-2-(hydroxymethyl)-4-(trifluoromethyl)oxolan-3-ol has a molecular weight of 342.28 g/mol, XLogP of 0.45, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-ethynyl-2-(hydroxymethyl)-4-(trifluoromethyl)oxolan-3-ol is sourced from PubChem (CID 129212163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).