propan-2-yl 2-[[[4,4-dichloro-3-hydroxy-5-(5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate

C23H38Cl2N3O8PS2 — CID 123658472

About propan-2-yl 2-[[[4,4-dichloro-3-hydroxy-5-(5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate

propan-2-yl 2-[[[4,4-dichloro-3-hydroxy-5-(5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate (PubChem CID 123658472) has the molecular formula C23H38Cl2N3O8PS2 and a molecular weight of 650.58 g/mol. Its IUPAC name is propan-2-yl 2-[[[4,4-dichloro-3-hydroxy-5-(5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[4,4-dichloro-3-hydroxy-5-(5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate
• PubChem CID: 123658472
• Molecular Formula: C23H38Cl2N3O8PS2
• Molecular Weight: 650.58 g/mol
• Exact Mass: 649.12
• IUPAC Name: propan-2-yl 2-[[[4,4-dichloro-3-hydroxy-5-(5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate
• SMILES: CC1=CN(C2OC(COP(=S)(NC(C)C(=O)OC(C)C)OCCSC(=O)C(C)(C)C)C(O)C2(Cl)Cl)CNC1=O
• InChI: InChI=1S/C23H38Cl2N3O8PS2/c1-13(2)35-19(31)15(4)27-37(38,33-8-9-39-21(32)22(5,6)7)34-11-16-17(29)23(24,25)20(36-16)28-10-14(3)18(30)26-12-28/h10,13,15-17,20,29H,8-9,11-12H2,1-7H3,(H,26,30)(H,27,38)
• InChIKey: CDYMZJQGRIWKLP-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 135.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.58
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
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-3-hydroxy-5-(5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[4,4-dichloro-3-hydroxy-5-(5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate (CID 123658472) is propan-2-yl 2-[[[4,4-dichloro-3-hydroxy-5-(5-methyl-6-oxo-1,2-dihydropyrimidin-3-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-3-hydroxy-5-(5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[4,4-dichloro-3-hydroxy-5-(5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate is CC1=CN(C2OC(COP(=S)(NC(C)C(=O)OC(C)C)OCCSC(=O)C(C)(C)C)C(O)C2(Cl)Cl)CNC1=O.

What is the InChIKey of propan-2-yl 2-[[[4,4-dichloro-3-hydroxy-5-(5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate?

The InChIKey is CDYMZJQGRIWKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38Cl2N3O8PS2/c1-13(2)35-19(31)15(4)27-37(38,33-8-9-39-21(32)22(5,6)7)34-11-16-17(29)23(24,25)20(36-16)28-10-14(3)18(30)26-12-28/h10,13,15-17,20,29H,8-9,11-12H2,1-7H3,(H,26,30)(H,27,38).

What are the key properties of propan-2-yl 2-[[[4,4-dichloro-3-hydroxy-5-(5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate?

propan-2-yl 2-[[[4,4-dichloro-3-hydroxy-5-(5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate has a molecular weight of 650.58 g/mol, XLogP of 3.03, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[4,4-dichloro-3-hydroxy-5-(5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate is sourced from PubChem (CID 123658472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).