cyclopropylmethyl 2-[[(4-chlorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate

C22H27ClN3O9P — CID 25261878

About cyclopropylmethyl 2-[[(4-chlorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate

cyclopropylmethyl 2-[[(4-chlorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate (PubChem CID 25261878) has the molecular formula C22H27ClN3O9P and a molecular weight of 543.90 g/mol. Its IUPAC name is cyclopropylmethyl 2-[[(4-chlorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclopropylmethyl 2-[[(4-chlorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate
• PubChem CID: 25261878
• Molecular Formula: C22H27ClN3O9P
• Molecular Weight: 543.90 g/mol
• Exact Mass: 543.12
• IUPAC Name: cyclopropylmethyl 2-[[(4-chlorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate
• SMILES: Cc1cn([C@H]2CO[C@@H](COP(=O)(NC(C)C(=O)OCC3CC3)Oc3ccc(Cl)cc3)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C22H27ClN3O9P/c1-13-9-26(22(29)24-20(13)27)18-11-31-19(34-18)12-33-36(30,35-17-7-5-16(23)6-8-17)25-14(2)21(28)32-10-15-3-4-15/h5-9,14-15,18-19H,3-4,10-12H2,1-2H3,(H,25,30)(H,24,27,29)/t14?,18-,19-,36?/m1/s1
• InChIKey: SSHWSKIQBKJJMY-CFPIMJHUSA-N
• XLogP: 2.50
• TPSA: 147.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.90
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 2-[[(4-chlorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The IUPAC name of cyclopropylmethyl 2-[[(4-chlorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate (CID 25261878) is cyclopropylmethyl 2-[[(4-chlorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate.

What is the SMILES notation for cyclopropylmethyl 2-[[(4-chlorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The canonical SMILES for cyclopropylmethyl 2-[[(4-chlorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate is Cc1cn([C@H]2CO[C@@H](COP(=O)(NC(C)C(=O)OCC3CC3)Oc3ccc(Cl)cc3)O2)c(=O)[nH]c1=O.

What is the InChIKey of cyclopropylmethyl 2-[[(4-chlorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The InChIKey is SSHWSKIQBKJJMY-CFPIMJHUSA-N. The full InChI is InChI=1S/C22H27ClN3O9P/c1-13-9-26(22(29)24-20(13)27)18-11-31-19(34-18)12-33-36(30,35-17-7-5-16(23)6-8-17)25-14(2)21(28)32-10-15-3-4-15/h5-9,14-15,18-19H,3-4,10-12H2,1-2H3,(H,25,30)(H,24,27,29)/t14?,18-,19-,36?/m1/s1.

What are the key properties of cyclopropylmethyl 2-[[(4-chlorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

cyclopropylmethyl 2-[[(4-chlorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate has a molecular weight of 543.90 g/mol, XLogP of 2.50, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropylmethyl 2-[[(4-chlorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 25261878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).