[(2S,3S,4R,5R)-3-benzoyloxy-2,4-difluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate

C25H22F2N2O6 — CID 118012822

IUPAC[(2S,3S,4R,5R)-3-benzoyloxy-2,4-difluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
SMILESC=C1NC(=O)C=CN1[C@@H]1O[C@](F)(COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@]1(C)F
InChIInChI=1S/C25H22F2N2O6/c1-16-28-19(30)13-14-29(16)23-24(2,26)22(34-21(32)18-11-7-4-8-12-18)25(27,35-23)15-33-20(31)17-9-5-3-6-10-17/h3-14,22-23H,1,15H2,2H3,(H,28,30)/t22-,23+,24+,25+/m0/s1
InChIKeyYMBPITYEQZEVDJ-ZYQDXHPFSA-N
MW484.46 g/mol
LogP3.24
Rot. Bonds6

About [(2S,3S,4R,5R)-3-benzoyloxy-2,4-difluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate

[(2S,3S,4R,5R)-3-benzoyloxy-2,4-difluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate (PubChem CID 118012822) has the molecular formula C25H22F2N2O6 and a molecular weight of 484.46 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-3-benzoyloxy-2,4-difluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-3-benzoyloxy-2,4-difluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
PubChem CID118012822
Molecular FormulaC25H22F2N2O6
Molecular Weight484.46 g/mol
Exact Mass484.14
IUPAC Name[(2S,3S,4R,5R)-3-benzoyloxy-2,4-difluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
SMILESC=C1NC(=O)C=CN1[C@@H]1O[C@](F)(COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@]1(C)F
InChIInChI=1S/C25H22F2N2O6/c1-16-28-19(30)13-14-29(16)23-24(2,26)22(34-21(32)18-11-7-4-8-12-18)25(27,35-23)15-33-20(31)17-9-5-3-6-10-17/h3-14,22-23H,1,15H2,2H3,(H,28,30)/t22-,23+,24+,25+/m0/s1
InChIKeyYMBPITYEQZEVDJ-ZYQDXHPFSA-N
XLogP3.24
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.46
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-3-benzoyloxy-2,4-difluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,3S,4R,5R)-3-benzoyloxy-2,4-difluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate (CID 118012822) is [(2S,3S,4R,5R)-3-benzoyloxy-2,4-difluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,3S,4R,5R)-3-benzoyloxy-2,4-difluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,3S,4R,5R)-3-benzoyloxy-2,4-difluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate is C=C1NC(=O)C=CN1[C@@H]1O[C@](F)(COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@]1(C)F.
What is the InChIKey of [(2S,3S,4R,5R)-3-benzoyloxy-2,4-difluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
The InChIKey is YMBPITYEQZEVDJ-ZYQDXHPFSA-N. The full InChI is InChI=1S/C25H22F2N2O6/c1-16-28-19(30)13-14-29(16)23-24(2,26)22(34-21(32)18-11-7-4-8-12-18)25(27,35-23)15-33-20(31)17-9-5-3-6-10-17/h3-14,22-23H,1,15H2,2H3,(H,28,30)/t22-,23+,24+,25+/m0/s1.
What are the key properties of [(2S,3S,4R,5R)-3-benzoyloxy-2,4-difluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
[(2S,3S,4R,5R)-3-benzoyloxy-2,4-difluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 484.46 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-3-benzoyloxy-2,4-difluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 118012822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).