propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-ethynylphosphoryl]amino]propanoate

C18H25FN3O8P — CID 90765999

About propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-ethynylphosphoryl]amino]propanoate

propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-ethynylphosphoryl]amino]propanoate (PubChem CID 90765999) has the molecular formula C18H25FN3O8P and a molecular weight of 461.38 g/mol. Its IUPAC name is propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-ethynylphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-ethynylphosphoryl]amino]propanoate
• PubChem CID: 90765999
• Molecular Formula: C18H25FN3O8P
• Molecular Weight: 461.38 g/mol
• Exact Mass: 461.14
• IUPAC Name: propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-ethynylphosphoryl]amino]propanoate
• SMILES: C#CP(=O)(NC(C)C(=O)OC(C)C)OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(F)C1O
• InChI: InChI=1S/C18H25FN3O8P/c1-6-31(27,21-11(4)15(25)29-10(2)3)28-9-12-14(24)18(5,19)16(30-12)22-8-7-13(23)20-17(22)26/h1,7-8,10-12,14,16,24H,9H2,2-5H3,(H,21,27)(H,20,23,26)
• InChIKey: AYUFOKGLAHHZIZ-UHFFFAOYSA-N
• XLogP: 0.25
• TPSA: 148.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.38
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-ethynylphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-ethynylphosphoryl]amino]propanoate (CID 90765999) is propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-ethynylphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-ethynylphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-ethynylphosphoryl]amino]propanoate is C#CP(=O)(NC(C)C(=O)OC(C)C)OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(F)C1O.

What is the InChIKey of propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-ethynylphosphoryl]amino]propanoate?

The InChIKey is AYUFOKGLAHHZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN3O8P/c1-6-31(27,21-11(4)15(25)29-10(2)3)28-9-12-14(24)18(5,19)16(30-12)22-8-7-13(23)20-17(22)26/h1,7-8,10-12,14,16,24H,9H2,2-5H3,(H,21,27)(H,20,23,26).

What are the key properties of propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-ethynylphosphoryl]amino]propanoate?

propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-ethynylphosphoryl]amino]propanoate has a molecular weight of 461.38 g/mol, XLogP of 0.25, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-ethynylphosphoryl]amino]propanoate is sourced from PubChem (CID 90765999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).