2,2-dimethylpropyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C24H34N3O8P — CID 123677216

About 2,2-dimethylpropyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

2,2-dimethylpropyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 123677216) has the molecular formula C24H34N3O8P and a molecular weight of 523.52 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 123677216
• Molecular Formula: C24H34N3O8P
• Molecular Weight: 523.52 g/mol
• Exact Mass: 523.21
• IUPAC Name: 2,2-dimethylpropyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(NP(=O)(OCC1CC(C)C(n2ccc(=O)[nH]c2=O)O1)Oc1ccccc1)C(=O)OCC(C)(C)C
• InChI: InChI=1S/C24H34N3O8P/c1-16-13-19(34-21(16)27-12-11-20(28)25-23(27)30)14-33-36(31,35-18-9-7-6-8-10-18)26-17(2)22(29)32-15-24(3,4)5/h6-12,16-17,19,21H,13-15H2,1-5H3,(H,26,31)(H,25,28,30)
• InChIKey: RNFDBMNVIPPKTP-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 137.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.52
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of 2,2-dimethylpropyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 123677216) is 2,2-dimethylpropyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for 2,2-dimethylpropyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for 2,2-dimethylpropyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(NP(=O)(OCC1CC(C)C(n2ccc(=O)[nH]c2=O)O1)Oc1ccccc1)C(=O)OCC(C)(C)C.

What is the InChIKey of 2,2-dimethylpropyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is RNFDBMNVIPPKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N3O8P/c1-16-13-19(34-21(16)27-12-11-20(28)25-23(27)30)14-33-36(31,35-18-9-7-6-8-10-18)26-17(2)22(29)32-15-24(3,4)5/h6-12,16-17,19,21H,13-15H2,1-5H3,(H,26,31)(H,25,28,30).

What are the key properties of 2,2-dimethylpropyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

2,2-dimethylpropyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 523.52 g/mol, XLogP of 3.23, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 123677216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).