[(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 3-pyridin-3-ylpropanoate

C23H28F2N4O7 — CID 90123558

About [(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 3-pyridin-3-ylpropanoate

[(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 3-pyridin-3-ylpropanoate (PubChem CID 90123558) has the molecular formula C23H28F2N4O7 and a molecular weight of 510.49 g/mol. Its IUPAC name is [(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 3-pyridin-3-ylpropanoate.

Molecular Properties

• Compound Name: [(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 3-pyridin-3-ylpropanoate
• PubChem CID: 90123558
• Molecular Formula: C23H28F2N4O7
• Molecular Weight: 510.49 g/mol
• Exact Mass: 510.19
• IUPAC Name: [(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 3-pyridin-3-ylpropanoate
• SMILES: CCCCCOC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OC(=O)CCc3cccnc3)C2(F)F)c(=O)n1
• InChI: InChI=1S/C23H28F2N4O7/c1-2-3-4-12-34-22(33)28-17-9-11-29(21(32)27-17)20-23(24,25)19(16(14-30)35-20)36-18(31)8-7-15-6-5-10-26-13-15/h5-6,9-11,13,16,19-20,30H,2-4,7-8,12,14H2,1H3,(H,27,28,32,33)/t16-,19-,20-/m1/s1
• InChIKey: VVQMFFWRFRJEAS-NSISKUIASA-N
• XLogP: 2.45
• TPSA: 141.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.49
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 3-pyridin-3-ylpropanoate?

The IUPAC name of [(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 3-pyridin-3-ylpropanoate (CID 90123558) is [(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 3-pyridin-3-ylpropanoate.

What is the SMILES notation for [(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 3-pyridin-3-ylpropanoate?

The canonical SMILES for [(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 3-pyridin-3-ylpropanoate is CCCCCOC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OC(=O)CCc3cccnc3)C2(F)F)c(=O)n1.

What is the InChIKey of [(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 3-pyridin-3-ylpropanoate?

The InChIKey is VVQMFFWRFRJEAS-NSISKUIASA-N. The full InChI is InChI=1S/C23H28F2N4O7/c1-2-3-4-12-34-22(33)28-17-9-11-29(21(32)27-17)20-23(24,25)19(16(14-30)35-20)36-18(31)8-7-15-6-5-10-26-13-15/h5-6,9-11,13,16,19-20,30H,2-4,7-8,12,14H2,1H3,(H,27,28,32,33)/t16-,19-,20-/m1/s1.

What are the key properties of [(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 3-pyridin-3-ylpropanoate?

[(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 3-pyridin-3-ylpropanoate has a molecular weight of 510.49 g/mol, XLogP of 2.45, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 3-pyridin-3-ylpropanoate is sourced from PubChem (CID 90123558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).