propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate

C24H30N3O7PS — CID 123991913

About propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate

propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate (PubChem CID 123991913) has the molecular formula C24H30N3O7PS and a molecular weight of 535.56 g/mol. Its IUPAC name is propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate
• PubChem CID: 123991913
• Molecular Formula: C24H30N3O7PS
• Molecular Weight: 535.56 g/mol
• Exact Mass: 535.15
• IUPAC Name: propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate
• SMILES: C#CC1CC(COP(=S)(NC(CC)C(=O)OC(C)C)Oc2ccccc2)OC1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C24H30N3O7PS/c1-5-17-14-19(33-22(17)27-13-12-21(28)25-24(27)30)15-31-35(36,34-18-10-8-7-9-11-18)26-20(6-2)23(29)32-16(3)4/h1,7-13,16-17,19-20,22H,6,14-15H2,2-4H3,(H,26,36)(H,25,28,30)
• InChIKey: SVWJTFYFHDRBFH-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 120.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.56
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
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-ethynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate?

The IUPAC name of propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate (CID 123991913) is propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate.

What is the SMILES notation for propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate?

The canonical SMILES for propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate is C#CC1CC(COP(=S)(NC(CC)C(=O)OC(C)C)Oc2ccccc2)OC1n1ccc(=O)[nH]c1=O.

What is the InChIKey of propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate?

The InChIKey is SVWJTFYFHDRBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N3O7PS/c1-5-17-14-19(33-22(17)27-13-12-21(28)25-24(27)30)15-31-35(36,34-18-10-8-7-9-11-18)26-20(6-2)23(29)32-16(3)4/h1,7-13,16-17,19-20,22H,6,14-15H2,2-4H3,(H,26,36)(H,25,28,30).

What are the key properties of propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate?

propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate has a molecular weight of 535.56 g/mol, XLogP of 2.71, 11 rotatable bonds, 2 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-ethynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate is sourced from PubChem (CID 123991913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).