acetylene;methyl 2-[[(4-bromophenoxy)-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate

C22H25BrN3O8P — CID 169257159

About acetylene;methyl 2-[[(4-bromophenoxy)-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate

acetylene;methyl 2-[[(4-bromophenoxy)-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate (PubChem CID 169257159) has the molecular formula C22H25BrN3O8P and a molecular weight of 570.33 g/mol. Its IUPAC name is acetylene;methyl 2-[[(4-bromophenoxy)-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: acetylene;methyl 2-[[(4-bromophenoxy)-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate
• PubChem CID: 169257159
• Molecular Formula: C22H25BrN3O8P
• Molecular Weight: 570.33 g/mol
• Exact Mass: 569.06
• IUPAC Name: acetylene;methyl 2-[[(4-bromophenoxy)-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate
• SMILES: C#C.COC(=O)C(C)NP(=O)(OCC1C=CC(n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(Br)cc1
• InChI: InChI=1S/C20H23BrN3O8P.C2H2/c1-12-10-24(20(27)22-18(12)25)17-9-8-16(31-17)11-30-33(28,23-13(2)19(26)29-3)32-15-6-4-14(21)5-7-15;1-2/h4-10,13,16-17H,11H2,1-3H3,(H,23,28)(H,22,25,27);1-2H
• InChIKey: QZHHDMCEKKMIPN-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 137.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.33
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;methyl 2-[[(4-bromophenoxy)-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate?

The IUPAC name of acetylene;methyl 2-[[(4-bromophenoxy)-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate (CID 169257159) is acetylene;methyl 2-[[(4-bromophenoxy)-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate.

What is the SMILES notation for acetylene;methyl 2-[[(4-bromophenoxy)-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate?

The canonical SMILES for acetylene;methyl 2-[[(4-bromophenoxy)-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate is C#C.COC(=O)C(C)NP(=O)(OCC1C=CC(n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(Br)cc1.

What is the InChIKey of acetylene;methyl 2-[[(4-bromophenoxy)-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate?

The InChIKey is QZHHDMCEKKMIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN3O8P.C2H2/c1-12-10-24(20(27)22-18(12)25)17-9-8-16(31-17)11-30-33(28,23-13(2)19(26)29-3)32-15-6-4-14(21)5-7-15;1-2/h4-10,13,16-17H,11H2,1-3H3,(H,23,28)(H,22,25,27);1-2H.

What are the key properties of acetylene;methyl 2-[[(4-bromophenoxy)-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate?

acetylene;methyl 2-[[(4-bromophenoxy)-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate has a molecular weight of 570.33 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;methyl 2-[[(4-bromophenoxy)-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 169257159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).