5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-(4-methylbenzoyl)oxolan-2-yl]pyrimidine-2,4-dione

C25H23FN2O7 — CID 18634906

About 5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-(4-methylbenzoyl)oxolan-2-yl]pyrimidine-2,4-dione

5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-(4-methylbenzoyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 18634906) has the molecular formula C25H23FN2O7 and a molecular weight of 482.46 g/mol. Its IUPAC name is 5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-(4-methylbenzoyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-(4-methylbenzoyl)oxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 18634906
• Molecular Formula: C25H23FN2O7
• Molecular Weight: 482.46 g/mol
• Exact Mass: 482.15
• IUPAC Name: 5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-(4-methylbenzoyl)oxolan-2-yl]pyrimidine-2,4-dione
• SMILES: Cc1ccc(C(=O)C(O)[C@H]2O[C@@H](n3cc(F)c(=O)[nH]c3=O)C[C@@]2(O)C(=O)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C25H23FN2O7/c1-13-3-7-15(8-4-13)19(29)20(30)22-25(34,21(31)16-9-5-14(2)6-10-16)11-18(35-22)28-12-17(26)23(32)27-24(28)33/h3-10,12,18,20,22,30,34H,11H2,1-2H3,(H,27,32,33)/t18-,20?,22-,25-/m1/s1
• InChIKey: XIURTNJRNZGJLS-VGBFSNKQSA-N
• XLogP: 1.44
• TPSA: 138.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.46
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-(4-methylbenzoyl)oxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-(4-methylbenzoyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 18634906) is 5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-(4-methylbenzoyl)oxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-(4-methylbenzoyl)oxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-(4-methylbenzoyl)oxolan-2-yl]pyrimidine-2,4-dione is Cc1ccc(C(=O)C(O)[C@H]2O[C@@H](n3cc(F)c(=O)[nH]c3=O)C[C@@]2(O)C(=O)c2ccc(C)cc2)cc1.

What is the InChIKey of 5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-(4-methylbenzoyl)oxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is XIURTNJRNZGJLS-VGBFSNKQSA-N. The full InChI is InChI=1S/C25H23FN2O7/c1-13-3-7-15(8-4-13)19(29)20(30)22-25(34,21(31)16-9-5-14(2)6-10-16)11-18(35-22)28-12-17(26)23(32)27-24(28)33/h3-10,12,18,20,22,30,34H,11H2,1-2H3,(H,27,32,33)/t18-,20?,22-,25-/m1/s1.

What are the key properties of 5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-(4-methylbenzoyl)oxolan-2-yl]pyrimidine-2,4-dione?

5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-(4-methylbenzoyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 482.46 g/mol, XLogP of 1.44, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-(4-methylbenzoyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 18634906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).