6-[[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-4,5-dihydropyrimidin-6-yl]carbamoyl]pyridine-3-carboxylic acid

C16H16F2N4O7 — CID 123663482

About 6-[[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-4,5-dihydropyrimidin-6-yl]carbamoyl]pyridine-3-carboxylic acid

6-[[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-4,5-dihydropyrimidin-6-yl]carbamoyl]pyridine-3-carboxylic acid (PubChem CID 123663482) has the molecular formula C16H16F2N4O7 and a molecular weight of 414.32 g/mol. Its IUPAC name is 6-[[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-4,5-dihydropyrimidin-6-yl]carbamoyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-4,5-dihydropyrimidin-6-yl]carbamoyl]pyridine-3-carboxylic acid
• PubChem CID: 123663482
• Molecular Formula: C16H16F2N4O7
• Molecular Weight: 414.32 g/mol
• Exact Mass: 414.10
• IUPAC Name: 6-[[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-4,5-dihydropyrimidin-6-yl]carbamoyl]pyridine-3-carboxylic acid
• SMILES: O=C(O)c1ccc(C(=O)NC2=NC(=O)N([C@@H]3O[C@H](CO)[C@@H](O)C3(F)F)CC2)nc1
• InChI: InChI=1S/C16H16F2N4O7/c17-16(18)11(24)9(6-23)29-14(16)22-4-3-10(21-15(22)28)20-12(25)8-2-1-7(5-19-8)13(26)27/h1-2,5,9,11,14,23-24H,3-4,6H2,(H,26,27)(H,20,21,25,28)/t9-,11-,14-/m1/s1
• InChIKey: ZSVVHUHBCYWBGB-GLXFQSAKSA-N
• XLogP: -0.55
• TPSA: 161.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.32
LogP ≤ 5	-0.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-4,5-dihydropyrimidin-6-yl]carbamoyl]pyridine-3-carboxylic acid?

The IUPAC name of 6-[[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-4,5-dihydropyrimidin-6-yl]carbamoyl]pyridine-3-carboxylic acid (CID 123663482) is 6-[[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-4,5-dihydropyrimidin-6-yl]carbamoyl]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-4,5-dihydropyrimidin-6-yl]carbamoyl]pyridine-3-carboxylic acid?

The canonical SMILES for 6-[[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-4,5-dihydropyrimidin-6-yl]carbamoyl]pyridine-3-carboxylic acid is O=C(O)c1ccc(C(=O)NC2=NC(=O)N([C@@H]3O[C@H](CO)[C@@H](O)C3(F)F)CC2)nc1.

What is the InChIKey of 6-[[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-4,5-dihydropyrimidin-6-yl]carbamoyl]pyridine-3-carboxylic acid?

The InChIKey is ZSVVHUHBCYWBGB-GLXFQSAKSA-N. The full InChI is InChI=1S/C16H16F2N4O7/c17-16(18)11(24)9(6-23)29-14(16)22-4-3-10(21-15(22)28)20-12(25)8-2-1-7(5-19-8)13(26)27/h1-2,5,9,11,14,23-24H,3-4,6H2,(H,26,27)(H,20,21,25,28)/t9-,11-,14-/m1/s1.

What are the key properties of 6-[[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-4,5-dihydropyrimidin-6-yl]carbamoyl]pyridine-3-carboxylic acid?

6-[[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-4,5-dihydropyrimidin-6-yl]carbamoyl]pyridine-3-carboxylic acid has a molecular weight of 414.32 g/mol, XLogP of -0.55, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-4,5-dihydropyrimidin-6-yl]carbamoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 123663482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).