2-[hydroxy-[2-[hydroxy-[2-[hydroxy-[2-(hydroxymethyl)-3-(methylamino)propoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethyl [2-(methylaminomethyl)-3-phosphonooxypropyl] hydrogen phosphate

C16H41N2O21P5 — CID 158286164

About 2-[hydroxy-[2-[hydroxy-[2-[hydroxy-[2-(hydroxymethyl)-3-(methylamino)propoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethyl [2-(methylaminomethyl)-3-phosphonooxypropyl] hydrogen phosphate

2-[hydroxy-[2-[hydroxy-[2-[hydroxy-[2-(hydroxymethyl)-3-(methylamino)propoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethyl [2-(methylaminomethyl)-3-phosphonooxypropyl] hydrogen phosphate (PubChem CID 158286164) has the molecular formula C16H41N2O21P5 and a molecular weight of 752.37 g/mol. Its IUPAC name is 2-[hydroxy-[2-[hydroxy-[2-[hydroxy-[2-(hydroxymethyl)-3-(methylamino)propoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethyl [2-(methylaminomethyl)-3-phosphonooxypropyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2-[hydroxy-[2-[hydroxy-[2-[hydroxy-[2-(hydroxymethyl)-3-(methylamino)propoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethyl [2-(methylaminomethyl)-3-phosphonooxypropyl] hydrogen phosphate
• PubChem CID: 158286164
• Molecular Formula: C16H41N2O21P5
• Molecular Weight: 752.37 g/mol
• Exact Mass: 752.09
• IUPAC Name: 2-[hydroxy-[2-[hydroxy-[2-[hydroxy-[2-(hydroxymethyl)-3-(methylamino)propoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethyl [2-(methylaminomethyl)-3-phosphonooxypropyl] hydrogen phosphate
• SMILES: CNCC(CO)COP(=O)(O)OCCOP(=O)(O)OCCOP(=O)(O)OCCOP(=O)(O)OCC(CNC)COP(=O)(O)O
• InChI: InChI=1S/C16H41N2O21P5/c1-17-9-15(11-19)12-38-43(27,28)35-7-5-33-41(23,24)31-3-4-32-42(25,26)34-6-8-36-44(29,30)39-14-16(10-18-2)13-37-40(20,21)22/h15-19H,3-14H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H2,20,21,22)
• InChIKey: GKUPOOQADHXTHT-UHFFFAOYSA-N
• XLogP: -0.71
• TPSA: 334.09 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	752.37
LogP ≤ 5	-0.71
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

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 2-[hydroxy-[2-[hydroxy-[2-[hydroxy-[2-(hydroxymethyl)-3-(methylamino)propoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethyl [2-(methylaminomethyl)-3-phosphonooxypropyl] hydrogen phosphate?

The IUPAC name of 2-[hydroxy-[2-[hydroxy-[2-[hydroxy-[2-(hydroxymethyl)-3-(methylamino)propoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethyl [2-(methylaminomethyl)-3-phosphonooxypropyl] hydrogen phosphate (CID 158286164) is 2-[hydroxy-[2-[hydroxy-[2-[hydroxy-[2-(hydroxymethyl)-3-(methylamino)propoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethyl [2-(methylaminomethyl)-3-phosphonooxypropyl] hydrogen phosphate.

What is the SMILES notation for 2-[hydroxy-[2-[hydroxy-[2-[hydroxy-[2-(hydroxymethyl)-3-(methylamino)propoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethyl [2-(methylaminomethyl)-3-phosphonooxypropyl] hydrogen phosphate?

The canonical SMILES for 2-[hydroxy-[2-[hydroxy-[2-[hydroxy-[2-(hydroxymethyl)-3-(methylamino)propoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethyl [2-(methylaminomethyl)-3-phosphonooxypropyl] hydrogen phosphate is CNCC(CO)COP(=O)(O)OCCOP(=O)(O)OCCOP(=O)(O)OCCOP(=O)(O)OCC(CNC)COP(=O)(O)O.

What is the InChIKey of 2-[hydroxy-[2-[hydroxy-[2-[hydroxy-[2-(hydroxymethyl)-3-(methylamino)propoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethyl [2-(methylaminomethyl)-3-phosphonooxypropyl] hydrogen phosphate?

The InChIKey is GKUPOOQADHXTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H41N2O21P5/c1-17-9-15(11-19)12-38-43(27,28)35-7-5-33-41(23,24)31-3-4-32-42(25,26)34-6-8-36-44(29,30)39-14-16(10-18-2)13-37-40(20,21)22/h15-19H,3-14H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H2,20,21,22).

What are the key properties of 2-[hydroxy-[2-[hydroxy-[2-[hydroxy-[2-(hydroxymethyl)-3-(methylamino)propoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethyl [2-(methylaminomethyl)-3-phosphonooxypropyl] hydrogen phosphate?

2-[hydroxy-[2-[hydroxy-[2-[hydroxy-[2-(hydroxymethyl)-3-(methylamino)propoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethyl [2-(methylaminomethyl)-3-phosphonooxypropyl] hydrogen phosphate has a molecular weight of 752.37 g/mol, XLogP of -0.71, 29 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[2-[hydroxy-[2-[hydroxy-[2-(hydroxymethyl)-3-(methylamino)propoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethyl [2-(methylaminomethyl)-3-phosphonooxypropyl] hydrogen phosphate is sourced from PubChem (CID 158286164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).