propan-2-yl 2-[[[4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate

C22H34Cl2N3O8PS2 — CID 123697803

About propan-2-yl 2-[[[4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate

propan-2-yl 2-[[[4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate (PubChem CID 123697803) has the molecular formula C22H34Cl2N3O8PS2 and a molecular weight of 634.54 g/mol. Its IUPAC name is propan-2-yl 2-[[[4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate
• PubChem CID: 123697803
• Molecular Formula: C22H34Cl2N3O8PS2
• Molecular Weight: 634.54 g/mol
• Exact Mass: 633.09
• IUPAC Name: propan-2-yl 2-[[[4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP(=S)(OCCSC(=O)C(C)(C)C)OCC1CC(Cl)(Cl)C(n2ccc(=O)[nH]c2=O)O1
• InChI: InChI=1S/C22H34Cl2N3O8PS2/c1-13(2)34-17(29)14(3)26-36(37,32-9-10-38-19(30)21(4,5)6)33-12-15-11-22(23,24)18(35-15)27-8-7-16(28)25-20(27)31/h7-8,13-15,18H,9-12H2,1-6H3,(H,26,37)(H,25,28,31)
• InChIKey: CICHTAAKWQWKTE-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 137.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.54
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate (CID 123697803) is propan-2-yl 2-[[[4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate is CC(C)OC(=O)C(C)NP(=S)(OCCSC(=O)C(C)(C)C)OCC1CC(Cl)(Cl)C(n2ccc(=O)[nH]c2=O)O1.

What is the InChIKey of propan-2-yl 2-[[[4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate?

The InChIKey is CICHTAAKWQWKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34Cl2N3O8PS2/c1-13(2)34-17(29)14(3)26-36(37,32-9-10-38-19(30)21(4,5)6)33-12-15-11-22(23,24)18(35-15)27-8-7-16(28)25-20(27)31/h7-8,13-15,18H,9-12H2,1-6H3,(H,26,37)(H,25,28,31).

What are the key properties of propan-2-yl 2-[[[4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate?

propan-2-yl 2-[[[4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate has a molecular weight of 634.54 g/mol, XLogP of 3.49, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate is sourced from PubChem (CID 123697803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).