propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[3-(2-methoxy-2-oxoethyl)-1-benzofuran-7-yl]oxy]phosphoryl]amino]propanoate

C27H33FN3O12P — CID 123255071

About propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[3-(2-methoxy-2-oxoethyl)-1-benzofuran-7-yl]oxy]phosphoryl]amino]propanoate

propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[3-(2-methoxy-2-oxoethyl)-1-benzofuran-7-yl]oxy]phosphoryl]amino]propanoate (PubChem CID 123255071) has the molecular formula C27H33FN3O12P and a molecular weight of 641.54 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-[[3-(2-methoxy-2-oxoethyl)-1-benzofuran-7-yl]oxy]phosphoryl]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-[[3-(2-methoxy-2-oxoethyl)-1-benzofuran-7-yl]oxy]phosphoryl]amino]propanoate
• PubChem CID: 123255071
• Molecular Formula: C27H33FN3O12P
• Molecular Weight: 641.54 g/mol
• Exact Mass: 641.18
• IUPAC Name: propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[3-(2-methoxy-2-oxoethyl)-1-benzofuran-7-yl]oxy]phosphoryl]amino]propanoate
• SMILES: COC(=O)Cc1coc2c(OP(=O)(NC(C)C(=O)OC(C)C)OCC3OC(n4ccc(=O)[nH]c4=O)C(C)(F)C3O)cccc12
• InChI: InChI=1S/C27H33FN3O12P/c1-14(2)41-24(35)15(3)30-44(37,43-18-8-6-7-17-16(11-21(33)38-5)12-39-22(17)18)40-13-19-23(34)27(4,28)25(42-19)31-10-9-20(32)29-26(31)36/h6-10,12,14-15,19,23,25,34H,11,13H2,1-5H3,(H,30,37)(H,29,32,36)
• InChIKey: NEHFYFGZAGLUDT-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 197.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.54
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[3-(2-methoxy-2-oxoethyl)-1-benzofuran-7-yl]oxy]phosphoryl]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-[[3-(2-methoxy-2-oxoethyl)-1-benzofuran-7-yl]oxy]phosphoryl]amino]propanoate (CID 123255071) is propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[3-(2-methoxy-2-oxoethyl)-1-benzofuran-7-yl]oxy]phosphoryl]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-[[3-(2-methoxy-2-oxoethyl)-1-benzofuran-7-yl]oxy]phosphoryl]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-[[3-(2-methoxy-2-oxoethyl)-1-benzofuran-7-yl]oxy]phosphoryl]amino]propanoate is COC(=O)Cc1coc2c(OP(=O)(NC(C)C(=O)OC(C)C)OCC3OC(n4ccc(=O)[nH]c4=O)C(C)(F)C3O)cccc12.

What is the InChIKey of propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[3-(2-methoxy-2-oxoethyl)-1-benzofuran-7-yl]oxy]phosphoryl]amino]propanoate?

The InChIKey is NEHFYFGZAGLUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN3O12P/c1-14(2)41-24(35)15(3)30-44(37,43-18-8-6-7-17-16(11-21(33)38-5)12-39-22(17)18)40-13-19-23(34)27(4,28)25(42-19)31-10-9-20(32)29-26(31)36/h6-10,12,14-15,19,23,25,34H,11,13H2,1-5H3,(H,30,37)(H,29,32,36).

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-[[3-(2-methoxy-2-oxoethyl)-1-benzofuran-7-yl]oxy]phosphoryl]amino]propanoate?

propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[3-(2-methoxy-2-oxoethyl)-1-benzofuran-7-yl]oxy]phosphoryl]amino]propanoate has a molecular weight of 641.54 g/mol, XLogP of 2.12, 12 rotatable bonds, 3 hydrogen bond donors, and 13 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-[[3-(2-methoxy-2-oxoethyl)-1-benzofuran-7-yl]oxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 123255071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).