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

C23H29ClN3O9P — CID 25261728

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

cyclopentyl 2-[[(4-chlorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate (PubChem CID 25261728) has the molecular formula C23H29ClN3O9P and a molecular weight of 557.92 g/mol. Its IUPAC name is cyclopentyl 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: cyclopentyl 2-[[(4-chlorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate
• PubChem CID: 25261728
• Molecular Formula: C23H29ClN3O9P
• Molecular Weight: 557.92 g/mol
• Exact Mass: 557.13
• IUPAC Name: cyclopentyl 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)OC3CCCC3)Oc3ccc(Cl)cc3)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C23H29ClN3O9P/c1-14-11-27(23(30)25-21(14)28)19-12-32-20(35-19)13-33-37(31,36-18-9-7-16(24)8-10-18)26-15(2)22(29)34-17-5-3-4-6-17/h7-11,15,17,19-20H,3-6,12-13H2,1-2H3,(H,26,31)(H,25,28,30)/t15?,19-,20-,37?/m1/s1
• InChIKey: WMZMTKGYJMOCCU-CEEKUGFZSA-N
• XLogP: 3.04
• TPSA: 147.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.92
LogP ≤ 5	3.04
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 cyclopentyl 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 cyclopentyl 2-[[(4-chlorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate (CID 25261728) is cyclopentyl 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 cyclopentyl 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 cyclopentyl 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)OC3CCCC3)Oc3ccc(Cl)cc3)O2)c(=O)[nH]c1=O.

What is the InChIKey of cyclopentyl 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 WMZMTKGYJMOCCU-CEEKUGFZSA-N. The full InChI is InChI=1S/C23H29ClN3O9P/c1-14-11-27(23(30)25-21(14)28)19-12-32-20(35-19)13-33-37(31,36-18-9-7-16(24)8-10-18)26-15(2)22(29)34-17-5-3-4-6-17/h7-11,15,17,19-20H,3-6,12-13H2,1-2H3,(H,26,31)(H,25,28,30)/t15?,19-,20-,37?/m1/s1.

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

cyclopentyl 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 557.92 g/mol, XLogP of 3.04, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl 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 25261728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).