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

C22H30Cl2N3O9P — CID 123415981

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

propan-2-yl 2-[[[4,4-dichloro-3-hydroxy-5-(6-hydroxy-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 123415981) has the molecular formula C22H30Cl2N3O9P and a molecular weight of 582.37 g/mol. Its IUPAC name is propan-2-yl 2-[[[4,4-dichloro-3-hydroxy-5-(6-hydroxy-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[4,4-dichloro-3-hydroxy-5-(6-hydroxy-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 123415981
• Molecular Formula: C22H30Cl2N3O9P
• Molecular Weight: 582.37 g/mol
• Exact Mass: 581.11
• IUPAC Name: propan-2-yl 2-[[[4,4-dichloro-3-hydroxy-5-(6-hydroxy-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC1=CN(C2OC(COP(=O)(NC(C)C(=O)OC(C)C)Oc3ccccc3)C(O)C2(Cl)Cl)C(=O)NC1O
• InChI: InChI=1S/C22H30Cl2N3O9P/c1-12(2)34-19(30)14(4)26-37(32,36-15-8-6-5-7-9-15)33-11-16-17(28)22(23,24)20(35-16)27-10-13(3)18(29)25-21(27)31/h5-10,12,14,16-18,20,28-29H,11H2,1-4H3,(H,25,31)(H,26,32)
• InChIKey: ZBTJAJDGSJLCTF-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 155.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.37
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 2-[[[4,4-dichloro-3-hydroxy-5-(6-hydroxy-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 123415981) is propan-2-yl 2-[[[4,4-dichloro-3-hydroxy-5-(6-hydroxy-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[4,4-dichloro-3-hydroxy-5-(6-hydroxy-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[4,4-dichloro-3-hydroxy-5-(6-hydroxy-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC1=CN(C2OC(COP(=O)(NC(C)C(=O)OC(C)C)Oc3ccccc3)C(O)C2(Cl)Cl)C(=O)NC1O.

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

The InChIKey is ZBTJAJDGSJLCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30Cl2N3O9P/c1-12(2)34-19(30)14(4)26-37(32,36-15-8-6-5-7-9-15)33-11-16-17(28)22(23,24)20(35-16)27-10-13(3)18(29)25-21(27)31/h5-10,12,14,16-18,20,28-29H,11H2,1-4H3,(H,25,31)(H,26,32).

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

propan-2-yl 2-[[[4,4-dichloro-3-hydroxy-5-(6-hydroxy-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 582.37 g/mol, XLogP of 2.63, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[4,4-dichloro-3-hydroxy-5-(6-hydroxy-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 123415981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).