propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C21H28FN4O8P — CID 123732202

About propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 123732202) has the molecular formula C21H28FN4O8P and a molecular weight of 514.45 g/mol. Its IUPAC name is propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 123732202
• Molecular Formula: C21H28FN4O8P
• Molecular Weight: 514.45 g/mol
• Exact Mass: 514.16
• IUPAC Name: propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP(=O)(OCC1OC(n2ccc(N)nc2=O)C(F)C1O)Oc1ccccc1
• InChI: InChI=1S/C21H28FN4O8P/c1-12(2)32-20(28)13(3)25-35(30,34-14-7-5-4-6-8-14)31-11-15-18(27)17(22)19(33-15)26-10-9-16(23)24-21(26)29/h4-10,12-13,15,17-19,27H,11H2,1-3H3,(H,25,30)(H2,23,24,29)
• InChIKey: LOVHBJNPOXQJNG-UHFFFAOYSA-N
• XLogP: 1.56
• TPSA: 164.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.45
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	3
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 propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 123732202) is propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)C(C)NP(=O)(OCC1OC(n2ccc(N)nc2=O)C(F)C1O)Oc1ccccc1.

What is the InChIKey of propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is LOVHBJNPOXQJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN4O8P/c1-12(2)32-20(28)13(3)25-35(30,34-14-7-5-4-6-8-14)31-11-15-18(27)17(22)19(33-15)26-10-9-16(23)24-21(26)29/h4-10,12-13,15,17-19,27H,11H2,1-3H3,(H,25,30)(H2,23,24,29).

What are the key properties of propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 514.45 g/mol, XLogP of 1.56, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 123732202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).