[(2R,4R)-3-acetyloxy-5-(6-benzamido-2-oxo-1H-pyrimidin-5-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methyl benzoate

C27H26FN3O7 — CID 68978274

IUPAC[(2R,4R)-3-acetyloxy-5-(6-benzamido-2-oxo-1H-pyrimidin-5-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methyl benzoate
SMILESCC(=O)OC1(C)[C@@H](COC(=O)c2ccccc2)OC(c2cnc(=O)[nH]c2NC(=O)c2ccccc2)[C@@]1(C)F
InChIInChI=1S/C27H26FN3O7/c1-16(32)38-27(3)20(15-36-24(34)18-12-8-5-9-13-18)37-21(26(27,2)28)19-14-29-25(35)31-22(19)30-23(33)17-10-6-4-7-11-17/h4-14,20-21H,15H2,1-3H3,(H2,29,30,31,33,35)/t20-,21?,26-,27?/m1/s1
InChIKeyRWSDSUNWQOXQIT-YDJYOFFWSA-N
MW523.52 g/mol
LogP3.37
Rot. Bonds7

About [(2R,4R)-3-acetyloxy-5-(6-benzamido-2-oxo-1H-pyrimidin-5-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methyl benzoate

[(2R,4R)-3-acetyloxy-5-(6-benzamido-2-oxo-1H-pyrimidin-5-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methyl benzoate (PubChem CID 68978274) has the molecular formula C27H26FN3O7 and a molecular weight of 523.52 g/mol. Its IUPAC name is [(2R,4R)-3-acetyloxy-5-(6-benzamido-2-oxo-1H-pyrimidin-5-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,4R)-3-acetyloxy-5-(6-benzamido-2-oxo-1H-pyrimidin-5-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methyl benzoate
PubChem CID68978274
Molecular FormulaC27H26FN3O7
Molecular Weight523.52 g/mol
Exact Mass523.18
IUPAC Name[(2R,4R)-3-acetyloxy-5-(6-benzamido-2-oxo-1H-pyrimidin-5-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methyl benzoate
SMILESCC(=O)OC1(C)[C@@H](COC(=O)c2ccccc2)OC(c2cnc(=O)[nH]c2NC(=O)c2ccccc2)[C@@]1(C)F
InChIInChI=1S/C27H26FN3O7/c1-16(32)38-27(3)20(15-36-24(34)18-12-8-5-9-13-18)37-21(26(27,2)28)19-14-29-25(35)31-22(19)30-23(33)17-10-6-4-7-11-17/h4-14,20-21H,15H2,1-3H3,(H2,29,30,31,33,35)/t20-,21?,26-,27?/m1/s1
InChIKeyRWSDSUNWQOXQIT-YDJYOFFWSA-N
XLogP3.37
TPSA136.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.52
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-3-acetyloxy-5-(6-benzamido-2-oxo-1H-pyrimidin-5-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,4R)-3-acetyloxy-5-(6-benzamido-2-oxo-1H-pyrimidin-5-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methyl benzoate (CID 68978274) is [(2R,4R)-3-acetyloxy-5-(6-benzamido-2-oxo-1H-pyrimidin-5-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,4R)-3-acetyloxy-5-(6-benzamido-2-oxo-1H-pyrimidin-5-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,4R)-3-acetyloxy-5-(6-benzamido-2-oxo-1H-pyrimidin-5-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methyl benzoate is CC(=O)OC1(C)[C@@H](COC(=O)c2ccccc2)OC(c2cnc(=O)[nH]c2NC(=O)c2ccccc2)[C@@]1(C)F.
What is the InChIKey of [(2R,4R)-3-acetyloxy-5-(6-benzamido-2-oxo-1H-pyrimidin-5-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methyl benzoate?
The InChIKey is RWSDSUNWQOXQIT-YDJYOFFWSA-N. The full InChI is InChI=1S/C27H26FN3O7/c1-16(32)38-27(3)20(15-36-24(34)18-12-8-5-9-13-18)37-21(26(27,2)28)19-14-29-25(35)31-22(19)30-23(33)17-10-6-4-7-11-17/h4-14,20-21H,15H2,1-3H3,(H2,29,30,31,33,35)/t20-,21?,26-,27?/m1/s1.
What are the key properties of [(2R,4R)-3-acetyloxy-5-(6-benzamido-2-oxo-1H-pyrimidin-5-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methyl benzoate?
[(2R,4R)-3-acetyloxy-5-(6-benzamido-2-oxo-1H-pyrimidin-5-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methyl benzoate has a molecular weight of 523.52 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-3-acetyloxy-5-(6-benzamido-2-oxo-1H-pyrimidin-5-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 68978274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).