5-[[(2S,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy]-5-oxopentanoic acid

C18H21F2N3O9 — CID 142893360

About 5-[[(2S,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy]-5-oxopentanoic acid

5-[[(2S,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy]-5-oxopentanoic acid (PubChem CID 142893360) has the molecular formula C18H21F2N3O9 and a molecular weight of 461.37 g/mol. Its IUPAC name is 5-[[(2S,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[(2S,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy]-5-oxopentanoic acid
• PubChem CID: 142893360
• Molecular Formula: C18H21F2N3O9
• Molecular Weight: 461.37 g/mol
• Exact Mass: 461.12
• IUPAC Name: 5-[[(2S,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy]-5-oxopentanoic acid
• SMILES: C=CCOC(=O)Nc1ccn([C@@H]2O[C@@H](COC(=O)CCCC(=O)O)[C@@H](O)C2(F)F)c(=O)n1
• InChI: InChI=1S/C18H21F2N3O9/c1-2-8-30-17(29)22-11-6-7-23(16(28)21-11)15-18(19,20)14(27)10(32-15)9-31-13(26)5-3-4-12(24)25/h2,6-7,10,14-15,27H,1,3-5,8-9H2,(H,24,25)(H,21,22,28,29)/t10-,14+,15+/m0/s1
• InChIKey: FPOJKGAJKOVKGY-COLVAYQJSA-N
• XLogP: 0.67
• TPSA: 166.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.37
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy]-5-oxopentanoic acid?

The IUPAC name of 5-[[(2S,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy]-5-oxopentanoic acid (CID 142893360) is 5-[[(2S,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[(2S,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy]-5-oxopentanoic acid?

The canonical SMILES for 5-[[(2S,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy]-5-oxopentanoic acid is C=CCOC(=O)Nc1ccn([C@@H]2O[C@@H](COC(=O)CCCC(=O)O)[C@@H](O)C2(F)F)c(=O)n1.

What is the InChIKey of 5-[[(2S,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy]-5-oxopentanoic acid?

The InChIKey is FPOJKGAJKOVKGY-COLVAYQJSA-N. The full InChI is InChI=1S/C18H21F2N3O9/c1-2-8-30-17(29)22-11-6-7-23(16(28)21-11)15-18(19,20)14(27)10(32-15)9-31-13(26)5-3-4-12(24)25/h2,6-7,10,14-15,27H,1,3-5,8-9H2,(H,24,25)(H,21,22,28,29)/t10-,14+,15+/m0/s1.

What are the key properties of 5-[[(2S,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy]-5-oxopentanoic acid?

5-[[(2S,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy]-5-oxopentanoic acid has a molecular weight of 461.37 g/mol, XLogP of 0.67, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2S,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy]-5-oxopentanoic acid is sourced from PubChem (CID 142893360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).