propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C24H28F2N3O9P — CID 123961240

About propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 123961240) has the molecular formula C24H28F2N3O9P and a molecular weight of 571.47 g/mol. Its IUPAC name is propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 123961240
• Molecular Formula: C24H28F2N3O9P
• Molecular Weight: 571.47 g/mol
• Exact Mass: 571.15
• IUPAC Name: propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C=C=CC1(F)C(n2ccc(=O)[nH]c2=O)OC(F)(COP(=O)(NC(C)C(=O)OC(C)C)Oc2ccccc2)C1O
• InChI: InChI=1S/C24H28F2N3O9P/c1-5-12-23(25)20(32)24(26,37-21(23)29-13-11-18(30)27-22(29)33)14-35-39(34,38-17-9-7-6-8-10-17)28-16(4)19(31)36-15(2)3/h6-13,15-16,20-21,32H,1,14H2,2-4H3,(H,28,34)(H,27,30,33)
• InChIKey: NSLVAZFMCDSYTJ-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.47
LogP ≤ 5	2.27
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-hydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 123961240) is propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C=C=CC1(F)C(n2ccc(=O)[nH]c2=O)OC(F)(COP(=O)(NC(C)C(=O)OC(C)C)Oc2ccccc2)C1O.

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

The InChIKey is NSLVAZFMCDSYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N3O9P/c1-5-12-23(25)20(32)24(26,37-21(23)29-13-11-18(30)27-22(29)33)14-35-39(34,38-17-9-7-6-8-10-17)28-16(4)19(31)36-15(2)3/h6-13,15-16,20-21,32H,1,14H2,2-4H3,(H,28,34)(H,27,30,33).

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

propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 571.47 g/mol, XLogP of 2.27, 11 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-hydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 123961240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).