[(2R,3S,4S)-4-acetyloxy-3-fluoro-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl benzoate

C20H18FN3O6 — CID 126567592

IUPAC[(2R,3S,4S)-4-acetyloxy-3-fluoro-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl benzoate
SMILESCC(=O)O[C@H]1C(n2cnc3c(=O)[nH]ccc32)O[C@H](COC(=O)c2ccccc2)[C@@H]1F
InChIInChI=1S/C20H18FN3O6/c1-11(25)29-17-15(21)14(9-28-20(27)12-5-3-2-4-6-12)30-19(17)24-10-23-16-13(24)7-8-22-18(16)26/h2-8,10,14-15,17,19H,9H2,1H3,(H,22,26)/t14-,15+,17-,19?/m1/s1
InChIKeyCBHBMNATVKGZNR-NVYBPEMASA-N
MW415.38 g/mol
LogP1.75
Rot. Bonds5

About [(2R,3S,4S)-4-acetyloxy-3-fluoro-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl benzoate

[(2R,3S,4S)-4-acetyloxy-3-fluoro-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl benzoate (PubChem CID 126567592) has the molecular formula C20H18FN3O6 and a molecular weight of 415.38 g/mol. Its IUPAC name is [(2R,3S,4S)-4-acetyloxy-3-fluoro-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4S)-4-acetyloxy-3-fluoro-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl benzoate
PubChem CID126567592
Molecular FormulaC20H18FN3O6
Molecular Weight415.38 g/mol
Exact Mass415.12
IUPAC Name[(2R,3S,4S)-4-acetyloxy-3-fluoro-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl benzoate
SMILESCC(=O)O[C@H]1C(n2cnc3c(=O)[nH]ccc32)O[C@H](COC(=O)c2ccccc2)[C@@H]1F
InChIInChI=1S/C20H18FN3O6/c1-11(25)29-17-15(21)14(9-28-20(27)12-5-3-2-4-6-12)30-19(17)24-10-23-16-13(24)7-8-22-18(16)26/h2-8,10,14-15,17,19H,9H2,1H3,(H,22,26)/t14-,15+,17-,19?/m1/s1
InChIKeyCBHBMNATVKGZNR-NVYBPEMASA-N
XLogP1.75
TPSA112.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl acetate
CID 54004809
methyl 2-[(2R,3R,4S,5R)-4-acetyloxy-3-fluoro-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]benzoate
CID 175173302
[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate
CID 135978131
[(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate
CID 136690084
[(2R,3R,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-3-fluorooxolan-2-yl]methyl 4-methylbenzoate
CID 118705322
[(2S,3R,4S,5S)-4-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 10625008
[(2S,3R,4S,5S)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 10436605
[(2R,3R,4S,5R)-3-acetyloxy-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 54100196
[(2S,3R,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)oxolan-3-yl]methyl benzoate
CID 118465846
[(2R,3R,4R,5R)-4-acetyloxy-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10601260
[(2R,3S,4S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 163199379
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,4-dioxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl benzoate
CID 14652461

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-4-acetyloxy-3-fluoro-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4S)-4-acetyloxy-3-fluoro-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl benzoate (CID 126567592) is [(2R,3S,4S)-4-acetyloxy-3-fluoro-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4S)-4-acetyloxy-3-fluoro-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4S)-4-acetyloxy-3-fluoro-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl benzoate is CC(=O)O[C@H]1C(n2cnc3c(=O)[nH]ccc32)O[C@H](COC(=O)c2ccccc2)[C@@H]1F.
What is the InChIKey of [(2R,3S,4S)-4-acetyloxy-3-fluoro-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl benzoate?
The InChIKey is CBHBMNATVKGZNR-NVYBPEMASA-N. The full InChI is InChI=1S/C20H18FN3O6/c1-11(25)29-17-15(21)14(9-28-20(27)12-5-3-2-4-6-12)30-19(17)24-10-23-16-13(24)7-8-22-18(16)26/h2-8,10,14-15,17,19H,9H2,1H3,(H,22,26)/t14-,15+,17-,19?/m1/s1.
What are the key properties of [(2R,3S,4S)-4-acetyloxy-3-fluoro-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl benzoate?
[(2R,3S,4S)-4-acetyloxy-3-fluoro-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 415.38 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-4-acetyloxy-3-fluoro-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 126567592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).