[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-2-(trifluoromethyl)oxolan-2-yl]methyl benzoate

C24H19F4N3O6 — CID 129150056

IUPAC[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-2-(trifluoromethyl)oxolan-2-yl]methyl benzoate
SMILESNc1ccn([C@@H]2O[C@@](COC(=O)c3ccccc3)(C(F)(F)F)[C@@H](OC(=O)c3ccccc3)[C@H]2F)c(=O)n1
InChIInChI=1S/C24H19F4N3O6/c25-17-18(36-21(33)15-9-5-2-6-10-15)23(24(26,27)28,13-35-20(32)14-7-3-1-4-8-14)37-19(17)31-12-11-16(29)30-22(31)34/h1-12,17-19H,13H2,(H2,29,30,34)/t17-,18+,19-,23-/m1/s1
InChIKeyABYWOKQOYVNHCK-ISJRUSPKSA-N
MW521.42 g/mol
LogP3.08
Rot. Bonds6

About [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-2-(trifluoromethyl)oxolan-2-yl]methyl benzoate

[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-2-(trifluoromethyl)oxolan-2-yl]methyl benzoate (PubChem CID 129150056) has the molecular formula C24H19F4N3O6 and a molecular weight of 521.42 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-2-(trifluoromethyl)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-2-(trifluoromethyl)oxolan-2-yl]methyl benzoate
PubChem CID129150056
Molecular FormulaC24H19F4N3O6
Molecular Weight521.42 g/mol
Exact Mass521.12
IUPAC Name[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-2-(trifluoromethyl)oxolan-2-yl]methyl benzoate
SMILESNc1ccn([C@@H]2O[C@@](COC(=O)c3ccccc3)(C(F)(F)F)[C@@H](OC(=O)c3ccccc3)[C@H]2F)c(=O)n1
InChIInChI=1S/C24H19F4N3O6/c25-17-18(36-21(33)15-9-5-2-6-10-15)23(24(26,27)28,13-35-20(32)14-7-3-1-4-8-14)37-19(17)31-12-11-16(29)30-22(31)34/h1-12,17-19H,13H2,(H2,29,30,34)/t17-,18+,19-,23-/m1/s1
InChIKeyABYWOKQOYVNHCK-ISJRUSPKSA-N
XLogP3.08
TPSA122.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.42
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[(2R,3R,4R,5S)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(trifluoromethyl)oxolan-2-yl]methyl benzoate
CID 175677936
4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-(trifluoromethyl)oxolan-2-yl]pyrimidin-2-one
CID 118596007
[5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-(18F)fluorooxolan-2-yl]methyl benzoate
CID 69098034
[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-2-fluorooxolan-2-yl]methyl benzoate
CID 166734210
[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-2,4-difluoro-4-methyloxolan-2-yl]methyl benzoate
CID 90247878
4-amino-1-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 157180167
[(3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl] benzoate
CID 67965834
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59837284
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 129149400
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-benzoyloxy-2-(benzoyloxymethyl)oxolan-3-yl] 3-chlorobenzoate
CID 91041454
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 126553862
4-amino-1-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71621665

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-2-(trifluoromethyl)oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-2-(trifluoromethyl)oxolan-2-yl]methyl benzoate (CID 129150056) is [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-2-(trifluoromethyl)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-2-(trifluoromethyl)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-2-(trifluoromethyl)oxolan-2-yl]methyl benzoate is Nc1ccn([C@@H]2O[C@@](COC(=O)c3ccccc3)(C(F)(F)F)[C@@H](OC(=O)c3ccccc3)[C@H]2F)c(=O)n1.
What is the InChIKey of [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-2-(trifluoromethyl)oxolan-2-yl]methyl benzoate?
The InChIKey is ABYWOKQOYVNHCK-ISJRUSPKSA-N. The full InChI is InChI=1S/C24H19F4N3O6/c25-17-18(36-21(33)15-9-5-2-6-10-15)23(24(26,27)28,13-35-20(32)14-7-3-1-4-8-14)37-19(17)31-12-11-16(29)30-22(31)34/h1-12,17-19H,13H2,(H2,29,30,34)/t17-,18+,19-,23-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-2-(trifluoromethyl)oxolan-2-yl]methyl benzoate?
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-2-(trifluoromethyl)oxolan-2-yl]methyl benzoate has a molecular weight of 521.42 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-2-(trifluoromethyl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 129150056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).