ethane;propan-2-yl 4-[[(5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-methylbutanoate

C19H31F2N2O9P — CID 145193021

About ethane;propan-2-yl 4-[[(5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-methylbutanoate

ethane;propan-2-yl 4-[[(5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-methylbutanoate (PubChem CID 145193021) has the molecular formula C19H31F2N2O9P and a molecular weight of 500.43 g/mol. Its IUPAC name is ethane;propan-2-yl 4-[[(5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-methylbutanoate.

Molecular Properties

• Compound Name: ethane;propan-2-yl 4-[[(5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-methylbutanoate
• PubChem CID: 145193021
• Molecular Formula: C19H31F2N2O9P
• Molecular Weight: 500.43 g/mol
• Exact Mass: 500.17
• IUPAC Name: ethane;propan-2-yl 4-[[(5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-methylbutanoate
• SMILES: CC.CC(C)OC(=O)C(C)CCOP(=O)(O)OCC1CC(F)(F)[C@H](n2ccc(=O)[nH]c2=O)O1
• InChI: InChI=1S/C17H25F2N2O9P.C2H6/c1-10(2)29-14(23)11(3)5-7-27-31(25,26)28-9-12-8-17(18,19)15(30-12)21-6-4-13(22)20-16(21)24;1-2/h4,6,10-12,15H,5,7-9H2,1-3H3,(H,25,26)(H,20,22,24);1-2H3/t11?,12?,15-;/m1./s1
• InChIKey: HYVBYMAXPLQNBD-VUOMZXTGSA-N
• XLogP: 2.60
• TPSA: 146.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.43
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;propan-2-yl 4-[[(5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-methylbutanoate?

The IUPAC name of ethane;propan-2-yl 4-[[(5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-methylbutanoate (CID 145193021) is ethane;propan-2-yl 4-[[(5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-methylbutanoate.

What is the SMILES notation for ethane;propan-2-yl 4-[[(5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-methylbutanoate?

The canonical SMILES for ethane;propan-2-yl 4-[[(5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-methylbutanoate is CC.CC(C)OC(=O)C(C)CCOP(=O)(O)OCC1CC(F)(F)[C@H](n2ccc(=O)[nH]c2=O)O1.

What is the InChIKey of ethane;propan-2-yl 4-[[(5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-methylbutanoate?

The InChIKey is HYVBYMAXPLQNBD-VUOMZXTGSA-N. The full InChI is InChI=1S/C17H25F2N2O9P.C2H6/c1-10(2)29-14(23)11(3)5-7-27-31(25,26)28-9-12-8-17(18,19)15(30-12)21-6-4-13(22)20-16(21)24;1-2/h4,6,10-12,15H,5,7-9H2,1-3H3,(H,25,26)(H,20,22,24);1-2H3/t11?,12?,15-;/m1./s1.

What are the key properties of ethane;propan-2-yl 4-[[(5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-methylbutanoate?

ethane;propan-2-yl 4-[[(5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-methylbutanoate has a molecular weight of 500.43 g/mol, XLogP of 2.60, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;propan-2-yl 4-[[(5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-methylbutanoate is sourced from PubChem (CID 145193021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).