[3-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-oxopropyl] 3-(tert-butylamino)propanoate

C19H28F2N3O10P — CID 157133311

About [3-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-oxopropyl] 3-(tert-butylamino)propanoate

[3-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-oxopropyl] 3-(tert-butylamino)propanoate (PubChem CID 157133311) has the molecular formula C19H28F2N3O10P and a molecular weight of 527.41 g/mol. Its IUPAC name is [3-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-oxopropyl] 3-(tert-butylamino)propanoate.

Molecular Properties

• Compound Name: [3-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-oxopropyl] 3-(tert-butylamino)propanoate
• PubChem CID: 157133311
• Molecular Formula: C19H28F2N3O10P
• Molecular Weight: 527.41 g/mol
• Exact Mass: 527.15
• IUPAC Name: [3-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-oxopropyl] 3-(tert-butylamino)propanoate
• SMILES: CC(C)(C)NCCC(=O)OCC(=O)Cc1ccn(C2O[C@H](COP(=O)(O)O)[C@@H](O)C2(F)F)c(=O)n1
• InChI: InChI=1S/C19H28F2N3O10P/c1-18(2,3)22-6-4-14(26)32-9-12(25)8-11-5-7-24(17(28)23-11)16-19(20,21)15(27)13(34-16)10-33-35(29,30)31/h5,7,13,15-16,22,27H,4,6,8-10H2,1-3H3,(H2,29,30,31)/t13-,15-,16?/m1/s1
• InChIKey: AJICFPGVRWKVGY-CWSLVUQWSA-N
• XLogP: -0.32
• TPSA: 186.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.41
LogP ≤ 5	-0.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-oxopropyl] 3-(tert-butylamino)propanoate?

The IUPAC name of [3-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-oxopropyl] 3-(tert-butylamino)propanoate (CID 157133311) is [3-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-oxopropyl] 3-(tert-butylamino)propanoate.

What is the SMILES notation for [3-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-oxopropyl] 3-(tert-butylamino)propanoate?

The canonical SMILES for [3-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-oxopropyl] 3-(tert-butylamino)propanoate is CC(C)(C)NCCC(=O)OCC(=O)Cc1ccn(C2O[C@H](COP(=O)(O)O)[C@@H](O)C2(F)F)c(=O)n1.

What is the InChIKey of [3-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-oxopropyl] 3-(tert-butylamino)propanoate?

The InChIKey is AJICFPGVRWKVGY-CWSLVUQWSA-N. The full InChI is InChI=1S/C19H28F2N3O10P/c1-18(2,3)22-6-4-14(26)32-9-12(25)8-11-5-7-24(17(28)23-11)16-19(20,21)15(27)13(34-16)10-33-35(29,30)31/h5,7,13,15-16,22,27H,4,6,8-10H2,1-3H3,(H2,29,30,31)/t13-,15-,16?/m1/s1.

What are the key properties of [3-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-oxopropyl] 3-(tert-butylamino)propanoate?

[3-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-oxopropyl] 3-(tert-butylamino)propanoate has a molecular weight of 527.41 g/mol, XLogP of -0.32, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-oxopropyl] 3-(tert-butylamino)propanoate is sourced from PubChem (CID 157133311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).