[(2R,3R,4R,5S)-3-acetyloxy-5-[5-(2-chloroacetyl)-4-(dimethylaminomethylideneamino)-1H-imidazol-2-yl]-4-fluorooxolan-2-yl]methyl acetate

C17H22ClFN4O6 — CID 173346476

IUPAC[(2R,3R,4R,5S)-3-acetyloxy-5-[5-(2-chloroacetyl)-4-(dimethylaminomethylideneamino)-1H-imidazol-2-yl]-4-fluorooxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](c2nc(N=CN(C)C)c(C(=O)CCl)[nH]2)[C@@H](F)[C@@H]1OC(C)=O
InChIInChI=1S/C17H22ClFN4O6/c1-8(24)27-6-11-14(28-9(2)25)12(19)15(29-11)17-21-13(10(26)5-18)16(22-17)20-7-23(3)4/h7,11-12,14-15H,5-6H2,1-4H3,(H,21,22)/t11-,12+,14-,15-/m1/s1
InChIKeyYGJPIUHHRAIXCP-AYRXBEOTSA-N
MW432.84 g/mol
LogP1.33
Rot. Bonds8

About [(2R,3R,4R,5S)-3-acetyloxy-5-[5-(2-chloroacetyl)-4-(dimethylaminomethylideneamino)-1H-imidazol-2-yl]-4-fluorooxolan-2-yl]methyl acetate

[(2R,3R,4R,5S)-3-acetyloxy-5-[5-(2-chloroacetyl)-4-(dimethylaminomethylideneamino)-1H-imidazol-2-yl]-4-fluorooxolan-2-yl]methyl acetate (PubChem CID 173346476) has the molecular formula C17H22ClFN4O6 and a molecular weight of 432.84 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-3-acetyloxy-5-[5-(2-chloroacetyl)-4-(dimethylaminomethylideneamino)-1H-imidazol-2-yl]-4-fluorooxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-3-acetyloxy-5-[5-(2-chloroacetyl)-4-(dimethylaminomethylideneamino)-1H-imidazol-2-yl]-4-fluorooxolan-2-yl]methyl acetate
PubChem CID173346476
Molecular FormulaC17H22ClFN4O6
Molecular Weight432.84 g/mol
Exact Mass432.12
IUPAC Name[(2R,3R,4R,5S)-3-acetyloxy-5-[5-(2-chloroacetyl)-4-(dimethylaminomethylideneamino)-1H-imidazol-2-yl]-4-fluorooxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](c2nc(N=CN(C)C)c(C(=O)CCl)[nH]2)[C@@H](F)[C@@H]1OC(C)=O
InChIInChI=1S/C17H22ClFN4O6/c1-8(24)27-6-11-14(28-9(2)25)12(19)15(29-11)17-21-13(10(26)5-18)16(22-17)20-7-23(3)4/h7,11-12,14-15H,5-6H2,1-4H3,(H,21,22)/t11-,12+,14-,15-/m1/s1
InChIKeyYGJPIUHHRAIXCP-AYRXBEOTSA-N
XLogP1.33
TPSA123.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.84
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5R)-3-acetyloxy-5-[4-(2-azidoacetyl)-5-(dimethylaminomethylideneamino)imidazol-1-yl]-4-fluorooxolan-2-yl]methyl acetate
CID 54278308
[(2R,3R,4S)-3,4-diacetyloxy-5-(2-amino-6-azido-7H-purin-8-yl)oxolan-2-yl]methyl acetate
CID 22869886
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2S,3S,4R,5S)-3,4-diacetyloxy-5-fluorooxolan-2-yl]methyl acetate
CID 14260687
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,3R,4S,6S)-3,4,6-triacetyloxy-5-(18F)fluorooxan-2-yl]methyl acetate
CID 11068051
[(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-fluorooxan-2-yl]methyl acetate
CID 7427859
(3-acetyloxy-6-bromo-4-fluoro-5-methyloxan-2-yl)methyl acetate
CID 58981665
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-(dimethylaminomethylideneamino)-4-formylpyrazol-1-yl]oxolan-2-yl]methyl acetate
CID 23253541
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]oxan-2-yl]methyl acetate
CID 71745679
[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2H-tetrazol-5-yl)oxan-2-yl]methyl acetate
CID 2802089
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-fluoro-6-fluorooxyoxan-2-yl]methyl acetate
CID 154725564

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-3-acetyloxy-5-[5-(2-chloroacetyl)-4-(dimethylaminomethylideneamino)-1H-imidazol-2-yl]-4-fluorooxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5S)-3-acetyloxy-5-[5-(2-chloroacetyl)-4-(dimethylaminomethylideneamino)-1H-imidazol-2-yl]-4-fluorooxolan-2-yl]methyl acetate (CID 173346476) is [(2R,3R,4R,5S)-3-acetyloxy-5-[5-(2-chloroacetyl)-4-(dimethylaminomethylideneamino)-1H-imidazol-2-yl]-4-fluorooxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5S)-3-acetyloxy-5-[5-(2-chloroacetyl)-4-(dimethylaminomethylideneamino)-1H-imidazol-2-yl]-4-fluorooxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5S)-3-acetyloxy-5-[5-(2-chloroacetyl)-4-(dimethylaminomethylideneamino)-1H-imidazol-2-yl]-4-fluorooxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](c2nc(N=CN(C)C)c(C(=O)CCl)[nH]2)[C@@H](F)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S)-3-acetyloxy-5-[5-(2-chloroacetyl)-4-(dimethylaminomethylideneamino)-1H-imidazol-2-yl]-4-fluorooxolan-2-yl]methyl acetate?
The InChIKey is YGJPIUHHRAIXCP-AYRXBEOTSA-N. The full InChI is InChI=1S/C17H22ClFN4O6/c1-8(24)27-6-11-14(28-9(2)25)12(19)15(29-11)17-21-13(10(26)5-18)16(22-17)20-7-23(3)4/h7,11-12,14-15H,5-6H2,1-4H3,(H,21,22)/t11-,12+,14-,15-/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-3-acetyloxy-5-[5-(2-chloroacetyl)-4-(dimethylaminomethylideneamino)-1H-imidazol-2-yl]-4-fluorooxolan-2-yl]methyl acetate?
[(2R,3R,4R,5S)-3-acetyloxy-5-[5-(2-chloroacetyl)-4-(dimethylaminomethylideneamino)-1H-imidazol-2-yl]-4-fluorooxolan-2-yl]methyl acetate has a molecular weight of 432.84 g/mol, XLogP of 1.33, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-3-acetyloxy-5-[5-(2-chloroacetyl)-4-(dimethylaminomethylideneamino)-1H-imidazol-2-yl]-4-fluorooxolan-2-yl]methyl acetate is sourced from PubChem (CID 173346476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).