2-[2-[2-[2-[2-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethyl [2-[(fluoroamino)methyl]-3-phosphonooxypropyl] hydrogen phosphate

C20H46F2N2O21P4 — CID 140826305

About 2-[2-[2-[2-[2-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethyl [2-[(fluoroamino)methyl]-3-phosphonooxypropyl] hydrogen phosphate

2-[2-[2-[2-[2-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethyl [2-[(fluoroamino)methyl]-3-phosphonooxypropyl] hydrogen phosphate (PubChem CID 140826305) has the molecular formula C20H46F2N2O21P4 and a molecular weight of 812.47 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethyl [2-[(fluoroamino)methyl]-3-phosphonooxypropyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethyl [2-[(fluoroamino)methyl]-3-phosphonooxypropyl] hydrogen phosphate
• PubChem CID: 140826305
• Molecular Formula: C20H46F2N2O21P4
• Molecular Weight: 812.47 g/mol
• Exact Mass: 812.15
• IUPAC Name: 2-[2-[2-[2-[2-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethyl [2-[(fluoroamino)methyl]-3-phosphonooxypropyl] hydrogen phosphate
• SMILES: O=P(O)(O)OCC(CNF)COP(=O)(O)OCCOCCOCCOP(=O)(O)OCCOCCOCCOP(=O)(O)OCC(CO)CNF
• InChI: InChI=1S/C20H46F2N2O21P4/c21-23-13-19(15-25)16-44-48(31,32)41-11-7-37-3-1-35-5-9-39-47(29,30)40-10-6-36-2-4-38-8-12-42-49(33,34)45-18-20(14-24-22)17-43-46(26,27)28/h19-20,23-25H,1-18H2,(H,29,30)(H,31,32)(H,33,34)(H2,26,27,28)
• InChIKey: XVRORHNQWOGKTB-UHFFFAOYSA-N
• XLogP: -0.26
• TPSA: 315.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 36
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.47
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethyl [2-[(fluoroamino)methyl]-3-phosphonooxypropyl] hydrogen phosphate?

The IUPAC name of 2-[2-[2-[2-[2-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethyl [2-[(fluoroamino)methyl]-3-phosphonooxypropyl] hydrogen phosphate (CID 140826305) is 2-[2-[2-[2-[2-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethyl [2-[(fluoroamino)methyl]-3-phosphonooxypropyl] hydrogen phosphate.

What is the SMILES notation for 2-[2-[2-[2-[2-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethyl [2-[(fluoroamino)methyl]-3-phosphonooxypropyl] hydrogen phosphate?

The canonical SMILES for 2-[2-[2-[2-[2-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethyl [2-[(fluoroamino)methyl]-3-phosphonooxypropyl] hydrogen phosphate is O=P(O)(O)OCC(CNF)COP(=O)(O)OCCOCCOCCOP(=O)(O)OCCOCCOCCOP(=O)(O)OCC(CO)CNF.

What is the InChIKey of 2-[2-[2-[2-[2-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethyl [2-[(fluoroamino)methyl]-3-phosphonooxypropyl] hydrogen phosphate?

The InChIKey is XVRORHNQWOGKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H46F2N2O21P4/c21-23-13-19(15-25)16-44-48(31,32)41-11-7-37-3-1-35-5-9-39-47(29,30)40-10-6-36-2-4-38-8-12-42-49(33,34)45-18-20(14-24-22)17-43-46(26,27)28/h19-20,23-25H,1-18H2,(H,29,30)(H,31,32)(H,33,34)(H2,26,27,28).

What are the key properties of 2-[2-[2-[2-[2-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethyl [2-[(fluoroamino)methyl]-3-phosphonooxypropyl] hydrogen phosphate?

2-[2-[2-[2-[2-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethyl [2-[(fluoroamino)methyl]-3-phosphonooxypropyl] hydrogen phosphate has a molecular weight of 812.47 g/mol, XLogP of -0.26, 36 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethyl [2-[(fluoroamino)methyl]-3-phosphonooxypropyl] hydrogen phosphate is sourced from PubChem (CID 140826305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).