methyl 2-[[(3-acetylphenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate

C22H26N3O9P — CID 101041804

About methyl 2-[[(3-acetylphenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate

methyl 2-[[(3-acetylphenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate (PubChem CID 101041804) has the molecular formula C22H26N3O9P and a molecular weight of 507.44 g/mol. Its IUPAC name is methyl 2-[[(3-acetylphenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 2-[[(3-acetylphenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate
• PubChem CID: 101041804
• Molecular Formula: C22H26N3O9P
• Molecular Weight: 507.44 g/mol
• Exact Mass: 507.14
• IUPAC Name: methyl 2-[[(3-acetylphenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate
• SMILES: COC(=O)C(C)NP(=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1cccc(C(C)=O)c1
• InChI: InChI=1S/C22H26N3O9P/c1-13-11-25(22(29)23-20(13)27)19-9-8-18(33-19)12-32-35(30,24-14(2)21(28)31-4)34-17-7-5-6-16(10-17)15(3)26/h5-11,14,18-19H,12H2,1-4H3,(H,24,30)(H,23,27,29)/t14?,18-,19+,35?/m0/s1
• InChIKey: ATJPUHRRIWRNMQ-FKRHSILMSA-N
• XLogP: 1.86
• TPSA: 155.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.44
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[(3-acetylphenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate (CID 101041804) is methyl 2-[[(3-acetylphenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate.

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

The canonical SMILES for methyl 2-[[(3-acetylphenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate is COC(=O)C(C)NP(=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1cccc(C(C)=O)c1.

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

The InChIKey is ATJPUHRRIWRNMQ-FKRHSILMSA-N. The full InChI is InChI=1S/C22H26N3O9P/c1-13-11-25(22(29)23-20(13)27)19-9-8-18(33-19)12-32-35(30,24-14(2)21(28)31-4)34-17-7-5-6-16(10-17)15(3)26/h5-11,14,18-19H,12H2,1-4H3,(H,24,30)(H,23,27,29)/t14?,18-,19+,35?/m0/s1.

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

methyl 2-[[(3-acetylphenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate has a molecular weight of 507.44 g/mol, XLogP of 1.86, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(3-acetylphenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 101041804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).