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

C23H32N3O9P — CID 25260763

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

butyl 2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate (PubChem CID 25260763) has the molecular formula C23H32N3O9P and a molecular weight of 525.50 g/mol. Its IUPAC name is butyl 2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: butyl 2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate
• PubChem CID: 25260763
• Molecular Formula: C23H32N3O9P
• Molecular Weight: 525.50 g/mol
• Exact Mass: 525.19
• IUPAC Name: butyl 2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate
• SMILES: CCCCOC(=O)C(C)NP(=O)(OC[C@@H]1OC[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(C)cc1
• InChI: InChI=1S/C23H32N3O9P/c1-5-6-11-31-22(28)17(4)25-36(30,35-18-9-7-15(2)8-10-18)33-14-20-32-13-19(34-20)26-12-16(3)21(27)24-23(26)29/h7-10,12,17,19-20H,5-6,11,13-14H2,1-4H3,(H,25,30)(H,24,27,29)/t17?,19-,20-,36?/m1/s1
• InChIKey: CNUPGLLOVLGLLZ-JEMLXITRSA-N
• XLogP: 2.55
• TPSA: 147.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.50
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of butyl 2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate (CID 25260763) is butyl 2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate.

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

The canonical SMILES for butyl 2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate is CCCCOC(=O)C(C)NP(=O)(OC[C@@H]1OC[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(C)cc1.

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

The InChIKey is CNUPGLLOVLGLLZ-JEMLXITRSA-N. The full InChI is InChI=1S/C23H32N3O9P/c1-5-6-11-31-22(28)17(4)25-36(30,35-18-9-7-15(2)8-10-18)33-14-20-32-13-19(34-20)26-12-16(3)21(27)24-23(26)29/h7-10,12,17,19-20H,5-6,11,13-14H2,1-4H3,(H,25,30)(H,24,27,29)/t17?,19-,20-,36?/m1/s1.

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

butyl 2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate has a molecular weight of 525.50 g/mol, XLogP of 2.55, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 25260763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).