[3-[[(2R)-3-acetyloxy-2-carbonobromidoyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate

C19H34BrN2O12P — CID 174184892

About [3-[[(2R)-3-acetyloxy-2-carbonobromidoyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate

[3-[[(2R)-3-acetyloxy-2-carbonobromidoyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate (PubChem CID 174184892) has the molecular formula C19H34BrN2O12P and a molecular weight of 593.36 g/mol. Its IUPAC name is [3-[[(2R)-3-acetyloxy-2-carbonobromidoyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate.

Molecular Properties

• Compound Name: [3-[[(2R)-3-acetyloxy-2-carbonobromidoyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate
• PubChem CID: 174184892
• Molecular Formula: C19H34BrN2O12P
• Molecular Weight: 593.36 g/mol
• Exact Mass: 592.10
• IUPAC Name: [3-[[(2R)-3-acetyloxy-2-carbonobromidoyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate
• SMILES: CC(=O)OC[C@H](COP(=O)(O)OCC(COC(=O)CCN(C)C)OC(=O)CCN(C)C)OC(=O)Br
• InChI: InChI=1S/C19H34BrN2O12P/c1-14(23)29-10-16(34-19(20)26)13-32-35(27,28)31-12-15(33-18(25)7-9-22(4)5)11-30-17(24)6-8-21(2)3/h15-16H,6-13H2,1-5H3,(H,27,28)/t15?,16-/m1/s1
• InChIKey: WNGPIKXIQISVIA-OEMAIJDKSA-N
• XLogP: 0.94
• TPSA: 167.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.36
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[(2R)-3-acetyloxy-2-carbonobromidoyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate?

The IUPAC name of [3-[[(2R)-3-acetyloxy-2-carbonobromidoyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate (CID 174184892) is [3-[[(2R)-3-acetyloxy-2-carbonobromidoyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate.

What is the SMILES notation for [3-[[(2R)-3-acetyloxy-2-carbonobromidoyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate?

The canonical SMILES for [3-[[(2R)-3-acetyloxy-2-carbonobromidoyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate is CC(=O)OC[C@H](COP(=O)(O)OCC(COC(=O)CCN(C)C)OC(=O)CCN(C)C)OC(=O)Br.

What is the InChIKey of [3-[[(2R)-3-acetyloxy-2-carbonobromidoyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate?

The InChIKey is WNGPIKXIQISVIA-OEMAIJDKSA-N. The full InChI is InChI=1S/C19H34BrN2O12P/c1-14(23)29-10-16(34-19(20)26)13-32-35(27,28)31-12-15(33-18(25)7-9-22(4)5)11-30-17(24)6-8-21(2)3/h15-16H,6-13H2,1-5H3,(H,27,28)/t15?,16-/m1/s1.

What are the key properties of [3-[[(2R)-3-acetyloxy-2-carbonobromidoyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate?

[3-[[(2R)-3-acetyloxy-2-carbonobromidoyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate has a molecular weight of 593.36 g/mol, XLogP of 0.94, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(2R)-3-acetyloxy-2-carbonobromidoyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate is sourced from PubChem (CID 174184892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).