4-[[(2S,5S)-3-(3-carboxy-3-methylpentanoyl)oxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-2-ethyl-2-methyl-4-oxobutanoic acid

C23H31FN2O11 — CID 57021309

About 4-[[(2S,5S)-3-(3-carboxy-3-methylpentanoyl)oxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-2-ethyl-2-methyl-4-oxobutanoic acid

4-[[(2S,5S)-3-(3-carboxy-3-methylpentanoyl)oxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-2-ethyl-2-methyl-4-oxobutanoic acid (PubChem CID 57021309) has the molecular formula C23H31FN2O11 and a molecular weight of 530.50 g/mol. Its IUPAC name is 4-[[(2S,5S)-3-(3-carboxy-3-methylpentanoyl)oxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-2-ethyl-2-methyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(2S,5S)-3-(3-carboxy-3-methylpentanoyl)oxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-2-ethyl-2-methyl-4-oxobutanoic acid
• PubChem CID: 57021309
• Molecular Formula: C23H31FN2O11
• Molecular Weight: 530.50 g/mol
• Exact Mass: 530.19
• IUPAC Name: 4-[[(2S,5S)-3-(3-carboxy-3-methylpentanoyl)oxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-2-ethyl-2-methyl-4-oxobutanoic acid
• SMILES: CCC(C)(CC(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)CC1OC(=O)CC(C)(CC)C(=O)O)C(=O)O
• InChI: InChI=1S/C23H31FN2O11/c1-5-22(3,19(30)31)8-16(27)35-11-14-13(37-17(28)9-23(4,6-2)20(32)33)7-15(36-14)26-10-12(24)18(29)25-21(26)34/h10,13-15H,5-9,11H2,1-4H3,(H,30,31)(H,32,33)(H,25,29,34)/t13?,14-,15-,22?,23?/m0/s1
• InChIKey: UFSKCPOJAFQWEU-VIUAYIAMSA-N
• XLogP: 1.20
• TPSA: 191.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.50
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,5S)-3-(3-carboxy-3-methylpentanoyl)oxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-2-ethyl-2-methyl-4-oxobutanoic acid?

The IUPAC name of 4-[[(2S,5S)-3-(3-carboxy-3-methylpentanoyl)oxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-2-ethyl-2-methyl-4-oxobutanoic acid (CID 57021309) is 4-[[(2S,5S)-3-(3-carboxy-3-methylpentanoyl)oxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-2-ethyl-2-methyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(2S,5S)-3-(3-carboxy-3-methylpentanoyl)oxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-2-ethyl-2-methyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[(2S,5S)-3-(3-carboxy-3-methylpentanoyl)oxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-2-ethyl-2-methyl-4-oxobutanoic acid is CCC(C)(CC(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)CC1OC(=O)CC(C)(CC)C(=O)O)C(=O)O.

What is the InChIKey of 4-[[(2S,5S)-3-(3-carboxy-3-methylpentanoyl)oxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-2-ethyl-2-methyl-4-oxobutanoic acid?

The InChIKey is UFSKCPOJAFQWEU-VIUAYIAMSA-N. The full InChI is InChI=1S/C23H31FN2O11/c1-5-22(3,19(30)31)8-16(27)35-11-14-13(37-17(28)9-23(4,6-2)20(32)33)7-15(36-14)26-10-12(24)18(29)25-21(26)34/h10,13-15H,5-9,11H2,1-4H3,(H,30,31)(H,32,33)(H,25,29,34)/t13?,14-,15-,22?,23?/m0/s1.

What are the key properties of 4-[[(2S,5S)-3-(3-carboxy-3-methylpentanoyl)oxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-2-ethyl-2-methyl-4-oxobutanoic acid?

4-[[(2S,5S)-3-(3-carboxy-3-methylpentanoyl)oxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-2-ethyl-2-methyl-4-oxobutanoic acid has a molecular weight of 530.50 g/mol, XLogP of 1.20, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S,5S)-3-(3-carboxy-3-methylpentanoyl)oxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-2-ethyl-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 57021309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).