2-[6-(ethylperoxymethyl)-1-[(2S)-2-hydroxy-2-phenylethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[6-(ethylperoxymethyl)-1-[(2R)-2-hydroxy-2-phenylethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

C44H52N4O14S2 — CID 157449647

About 2-[6-(ethylperoxymethyl)-1-[(2S)-2-hydroxy-2-phenylethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[6-(ethylperoxymethyl)-1-[(2R)-2-hydroxy-2-phenylethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

2-[6-(ethylperoxymethyl)-1-[(2S)-2-hydroxy-2-phenylethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[6-(ethylperoxymethyl)-1-[(2R)-2-hydroxy-2-phenylethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (PubChem CID 157449647) has the molecular formula C44H52N4O14S2 and a molecular weight of 925.05 g/mol. Its IUPAC name is 2-[6-(ethylperoxymethyl)-1-[(2S)-2-hydroxy-2-phenylethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[6-(ethylperoxymethyl)-1-[(2R)-2-hydroxy-2-phenylethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[6-(ethylperoxymethyl)-1-[(2S)-2-hydroxy-2-phenylethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[6-(ethylperoxymethyl)-1-[(2R)-2-hydroxy-2-phenylethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
• PubChem CID: 157449647
• Molecular Formula: C44H52N4O14S2
• Molecular Weight: 925.05 g/mol
• Exact Mass: 924.29
• IUPAC Name: 2-[6-(ethylperoxymethyl)-1-[(2S)-2-hydroxy-2-phenylethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[6-(ethylperoxymethyl)-1-[(2R)-2-hydroxy-2-phenylethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
• SMILES: CCOOCc1sc2c(c1C)c(=O)n(C(C)(C)C(=O)O)c(=O)n2C[C@@H](O)c1ccccc1.CCOOCc1sc2c(c1C)c(=O)n(C(C)(C)C(=O)O)c(=O)n2C[C@H](O)c1ccccc1
• InChI: InChI=1S/2C22H26N2O7S/c2*1-5-30-31-12-16-13(2)17-18(26)24(22(3,4)20(27)28)21(29)23(19(17)32-16)11-15(25)14-9-7-6-8-10-14/h2*6-10,15,25H,5,11-12H2,1-4H3,(H,27,28)/t2*15-/m10/s1
• InChIKey: BSQMFRNHCMKSPF-ZWZQDMJTSA-N
• XLogP: 5.11
• TPSA: 239.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.05
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-(ethylperoxymethyl)-1-[(2S)-2-hydroxy-2-phenylethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[6-(ethylperoxymethyl)-1-[(2R)-2-hydroxy-2-phenylethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

The IUPAC name of 2-[6-(ethylperoxymethyl)-1-[(2S)-2-hydroxy-2-phenylethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[6-(ethylperoxymethyl)-1-[(2R)-2-hydroxy-2-phenylethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (CID 157449647) is 2-[6-(ethylperoxymethyl)-1-[(2S)-2-hydroxy-2-phenylethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[6-(ethylperoxymethyl)-1-[(2R)-2-hydroxy-2-phenylethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[6-(ethylperoxymethyl)-1-[(2S)-2-hydroxy-2-phenylethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[6-(ethylperoxymethyl)-1-[(2R)-2-hydroxy-2-phenylethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

The canonical SMILES for 2-[6-(ethylperoxymethyl)-1-[(2S)-2-hydroxy-2-phenylethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[6-(ethylperoxymethyl)-1-[(2R)-2-hydroxy-2-phenylethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is CCOOCc1sc2c(c1C)c(=O)n(C(C)(C)C(=O)O)c(=O)n2C[C@@H](O)c1ccccc1.CCOOCc1sc2c(c1C)c(=O)n(C(C)(C)C(=O)O)c(=O)n2C[C@H](O)c1ccccc1.

What is the InChIKey of 2-[6-(ethylperoxymethyl)-1-[(2S)-2-hydroxy-2-phenylethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[6-(ethylperoxymethyl)-1-[(2R)-2-hydroxy-2-phenylethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

The InChIKey is BSQMFRNHCMKSPF-ZWZQDMJTSA-N. The full InChI is InChI=1S/2C22H26N2O7S/c2*1-5-30-31-12-16-13(2)17-18(26)24(22(3,4)20(27)28)21(29)23(19(17)32-16)11-15(25)14-9-7-6-8-10-14/h2*6-10,15,25H,5,11-12H2,1-4H3,(H,27,28)/t2*15-/m10/s1.

What are the key properties of 2-[6-(ethylperoxymethyl)-1-[(2S)-2-hydroxy-2-phenylethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[6-(ethylperoxymethyl)-1-[(2R)-2-hydroxy-2-phenylethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

2-[6-(ethylperoxymethyl)-1-[(2S)-2-hydroxy-2-phenylethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[6-(ethylperoxymethyl)-1-[(2R)-2-hydroxy-2-phenylethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid has a molecular weight of 925.05 g/mol, XLogP of 5.11, 18 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(ethylperoxymethyl)-1-[(2S)-2-hydroxy-2-phenylethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[6-(ethylperoxymethyl)-1-[(2R)-2-hydroxy-2-phenylethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 157449647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).