5-amino-3-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-imidazo[4,5-b]pyridin-7-one

C13H13FN4O4 — CID 58519439

IUPAC5-amino-3-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-imidazo[4,5-b]pyridin-7-one
SMILESC#CC1(F)[C@@H](O)[C@@H](CO)O[C@H]1n1cnc2c1N=C(N)CC2=O
InChIInChI=1S/C13H13FN4O4/c1-2-13(14)10(21)7(4-19)22-12(13)18-5-16-9-6(20)3-8(15)17-11(9)18/h1,5,7,10,12,19,21H,3-4H2,(H2,15,17)/t7-,10+,12-,13?/m1/s1
InChIKeyABMLNLGZFMADOX-NSMGZZCXSA-N
MW308.27 g/mol
LogP-0.95
Rot. Bonds2

About 5-amino-3-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-imidazo[4,5-b]pyridin-7-one

5-amino-3-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-imidazo[4,5-b]pyridin-7-one (PubChem CID 58519439) has the molecular formula C13H13FN4O4 and a molecular weight of 308.27 g/mol. Its IUPAC name is 5-amino-3-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-imidazo[4,5-b]pyridin-7-one.

Molecular Properties

Compound Name5-amino-3-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-imidazo[4,5-b]pyridin-7-one
PubChem CID58519439
Molecular FormulaC13H13FN4O4
Molecular Weight308.27 g/mol
Exact Mass308.09
IUPAC Name5-amino-3-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-imidazo[4,5-b]pyridin-7-one
SMILESC#CC1(F)[C@@H](O)[C@@H](CO)O[C@H]1n1cnc2c1N=C(N)CC2=O
InChIInChI=1S/C13H13FN4O4/c1-2-13(14)10(21)7(4-19)22-12(13)18-5-16-9-6(20)3-8(15)17-11(9)18/h1,5,7,10,12,19,21H,3-4H2,(H2,15,17)/t7-,10+,12-,13?/m1/s1
InChIKeyABMLNLGZFMADOX-NSMGZZCXSA-N
XLogP-0.95
TPSA122.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.27
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-amino-3-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-imidazo[4,5-b]pyridin-7-one with MolForge

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Related Compounds

S-[2-[[(2R,3S,5R)-5-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethylbutanethioate
CID 58519586
4-amino-1-[(4S)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 145393470
(2R,3R,4R,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-ethynyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 122527474
4-amino-1-[3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one
CID 145393205
1-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-sulfanylidenepyrimidin-4-one
CID 122449969
(2R,3S,4R,5R)-2-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-5-(hydroxymethyl)-3-methyloxolan-3-ol;5-amino-3-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6H-imidazo[4,5-b]pyridin-7-one;[[(2R,3R,4S,5R)-5-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate;methane
CID 160970817
(3R,4R,5R)-2-(benzimidazol-1-yl)-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol
CID 91000208
4-amino-1-[(3R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 155889313
1-[(2R,3R,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,3,5-triazine-2,4-dione
CID 167374815
5-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]imidazole-4-carboxamide
CID 123674888
(2R,3R,5R)-5-(6-aminopurin-9-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol
CID 11644920
N-[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]formamide
CID 57039161

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-imidazo[4,5-b]pyridin-7-one?
The IUPAC name of 5-amino-3-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-imidazo[4,5-b]pyridin-7-one (CID 58519439) is 5-amino-3-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-imidazo[4,5-b]pyridin-7-one.
What is the SMILES notation for 5-amino-3-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-imidazo[4,5-b]pyridin-7-one?
The canonical SMILES for 5-amino-3-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-imidazo[4,5-b]pyridin-7-one is C#CC1(F)[C@@H](O)[C@@H](CO)O[C@H]1n1cnc2c1N=C(N)CC2=O.
What is the InChIKey of 5-amino-3-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-imidazo[4,5-b]pyridin-7-one?
The InChIKey is ABMLNLGZFMADOX-NSMGZZCXSA-N. The full InChI is InChI=1S/C13H13FN4O4/c1-2-13(14)10(21)7(4-19)22-12(13)18-5-16-9-6(20)3-8(15)17-11(9)18/h1,5,7,10,12,19,21H,3-4H2,(H2,15,17)/t7-,10+,12-,13?/m1/s1.
What are the key properties of 5-amino-3-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-imidazo[4,5-b]pyridin-7-one?
5-amino-3-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-imidazo[4,5-b]pyridin-7-one has a molecular weight of 308.27 g/mol, XLogP of -0.95, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-imidazo[4,5-b]pyridin-7-one is sourced from PubChem (CID 58519439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).