propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

C21H26F2N3O8PS — CID 123508304

About propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (PubChem CID 123508304) has the molecular formula C21H26F2N3O8PS and a molecular weight of 549.49 g/mol. Its IUPAC name is propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• PubChem CID: 123508304
• Molecular Formula: C21H26F2N3O8PS
• Molecular Weight: 549.49 g/mol
• Exact Mass: 549.11
• IUPAC Name: propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP(=S)(OCC1(F)OC(n2ccc(=O)[nH]c2=O)C(F)C1O)Oc1ccccc1
• InChI: InChI=1S/C21H26F2N3O8PS/c1-12(2)32-19(29)13(3)25-35(36,34-14-7-5-4-6-8-14)31-11-21(23)17(28)16(22)18(33-21)26-10-9-15(27)24-20(26)30/h4-10,12-13,16-18,28H,11H2,1-3H3,(H,25,36)(H,24,27,30)
• InChIKey: YZWCYOTWOHALJC-UHFFFAOYSA-N
• XLogP: 1.68
• TPSA: 141.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.49
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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)-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (CID 123508304) is propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is CC(C)OC(=O)C(C)NP(=S)(OCC1(F)OC(n2ccc(=O)[nH]c2=O)C(F)C1O)Oc1ccccc1.

What is the InChIKey of propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The InChIKey is YZWCYOTWOHALJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N3O8PS/c1-12(2)32-19(29)13(3)25-35(36,34-14-7-5-4-6-8-14)31-11-21(23)17(28)16(22)18(33-21)26-10-9-15(27)24-20(26)30/h4-10,12-13,16-18,28H,11H2,1-3H3,(H,25,36)(H,24,27,30).

What are the key properties of propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate has a molecular weight of 549.49 g/mol, XLogP of 1.68, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 123508304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).