propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-3-ethynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylsulfanylbutanoate

C25H32N3O7PS2 — CID 123900499

About propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-3-ethynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylsulfanylbutanoate

propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-3-ethynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylsulfanylbutanoate (PubChem CID 123900499) has the molecular formula C25H32N3O7PS2 and a molecular weight of 581.65 g/mol. Its IUPAC name is propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-3-ethynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-3-ethynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylsulfanylbutanoate
• PubChem CID: 123900499
• Molecular Formula: C25H32N3O7PS2
• Molecular Weight: 581.65 g/mol
• Exact Mass: 581.14
• IUPAC Name: propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-3-ethynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylsulfanylbutanoate
• SMILES: C#CC1CC(n2ccc(=O)[nH]c2=O)OC1COP(=S)(NC(CCSC)C(=O)OC(C)C)Oc1ccccc1
• InChI: InChI=1S/C25H32N3O7PS2/c1-5-18-15-23(28-13-11-22(29)26-25(28)31)34-21(18)16-32-36(37,35-19-9-7-6-8-10-19)27-20(12-14-38-4)24(30)33-17(2)3/h1,6-11,13,17-18,20-21,23H,12,14-16H2,2-4H3,(H,27,37)(H,26,29,31)
• InChIKey: WIKWVZRLKAATQJ-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 120.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.65
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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)-3-ethynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylsulfanylbutanoate?

The IUPAC name of propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-3-ethynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylsulfanylbutanoate (CID 123900499) is propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-3-ethynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylsulfanylbutanoate.

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

The canonical SMILES for propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-3-ethynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylsulfanylbutanoate is C#CC1CC(n2ccc(=O)[nH]c2=O)OC1COP(=S)(NC(CCSC)C(=O)OC(C)C)Oc1ccccc1.

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

The InChIKey is WIKWVZRLKAATQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N3O7PS2/c1-5-18-15-23(28-13-11-22(29)26-25(28)31)34-21(18)16-32-36(37,35-19-9-7-6-8-10-19)27-20(12-14-38-4)24(30)33-17(2)3/h1,6-11,13,17-18,20-21,23H,12,14-16H2,2-4H3,(H,27,37)(H,26,29,31).

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

propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-3-ethynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 581.65 g/mol, XLogP of 3.06, 13 rotatable bonds, 2 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)-3-ethynyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 123900499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).