2-[[2-[[2-[[2-(aminomethyl)-3-phosphonooxypropoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxymethyl]-3-(fluoroamino)propoxy]-hydroxyphosphoryl]oxyethyl [2-(aminomethyl)-3-phosphonooxypropyl] hydrogen phosphate

C16H42FN3O24P6 — CID 155789388

About 2-[[2-[[2-[[2-(aminomethyl)-3-phosphonooxypropoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxymethyl]-3-(fluoroamino)propoxy]-hydroxyphosphoryl]oxyethyl [2-(aminomethyl)-3-phosphonooxypropyl] hydrogen phosphate

2-[[2-[[2-[[2-(aminomethyl)-3-phosphonooxypropoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxymethyl]-3-(fluoroamino)propoxy]-hydroxyphosphoryl]oxyethyl [2-(aminomethyl)-3-phosphonooxypropyl] hydrogen phosphate (PubChem CID 155789388) has the molecular formula C16H42FN3O24P6 and a molecular weight of 865.35 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-(aminomethyl)-3-phosphonooxypropoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxymethyl]-3-(fluoroamino)propoxy]-hydroxyphosphoryl]oxyethyl [2-(aminomethyl)-3-phosphonooxypropyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-(aminomethyl)-3-phosphonooxypropoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxymethyl]-3-(fluoroamino)propoxy]-hydroxyphosphoryl]oxyethyl [2-(aminomethyl)-3-phosphonooxypropyl] hydrogen phosphate
• PubChem CID: 155789388
• Molecular Formula: C16H42FN3O24P6
• Molecular Weight: 865.35 g/mol
• Exact Mass: 865.06
• IUPAC Name: 2-[[2-[[2-[[2-(aminomethyl)-3-phosphonooxypropoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxymethyl]-3-(fluoroamino)propoxy]-hydroxyphosphoryl]oxyethyl [2-(aminomethyl)-3-phosphonooxypropyl] hydrogen phosphate
• SMILES: NCC(COP(=O)(O)O)COP(=O)(O)OCCOP(=O)(O)OCC(CNF)COP(=O)(O)OCCOP(=O)(O)OCC(CN)COP(=O)(O)O
• InChI: InChI=1S/C16H42FN3O24P6/c17-20-7-16(12-43-49(31,32)37-3-1-35-47(27,28)41-10-14(5-18)8-39-45(21,22)23)13-44-50(33,34)38-4-2-36-48(29,30)42-11-15(6-19)9-40-46(24,25)26/h14-16,20H,1-13,18-19H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H2,21,22,23)(H2,24,25,26)
• InChIKey: FSAXMMHURGPPOC-UHFFFAOYSA-N
• XLogP: -1.02
• TPSA: 420.63 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 32
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.35
LogP ≤ 5	-1.02
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

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-(aminomethyl)-3-phosphonooxypropoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxymethyl]-3-(fluoroamino)propoxy]-hydroxyphosphoryl]oxyethyl [2-(aminomethyl)-3-phosphonooxypropyl] hydrogen phosphate?

The IUPAC name of 2-[[2-[[2-[[2-(aminomethyl)-3-phosphonooxypropoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxymethyl]-3-(fluoroamino)propoxy]-hydroxyphosphoryl]oxyethyl [2-(aminomethyl)-3-phosphonooxypropyl] hydrogen phosphate (CID 155789388) is 2-[[2-[[2-[[2-(aminomethyl)-3-phosphonooxypropoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxymethyl]-3-(fluoroamino)propoxy]-hydroxyphosphoryl]oxyethyl [2-(aminomethyl)-3-phosphonooxypropyl] hydrogen phosphate.

What is the SMILES notation for 2-[[2-[[2-[[2-(aminomethyl)-3-phosphonooxypropoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxymethyl]-3-(fluoroamino)propoxy]-hydroxyphosphoryl]oxyethyl [2-(aminomethyl)-3-phosphonooxypropyl] hydrogen phosphate?

The canonical SMILES for 2-[[2-[[2-[[2-(aminomethyl)-3-phosphonooxypropoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxymethyl]-3-(fluoroamino)propoxy]-hydroxyphosphoryl]oxyethyl [2-(aminomethyl)-3-phosphonooxypropyl] hydrogen phosphate is NCC(COP(=O)(O)O)COP(=O)(O)OCCOP(=O)(O)OCC(CNF)COP(=O)(O)OCCOP(=O)(O)OCC(CN)COP(=O)(O)O.

What is the InChIKey of 2-[[2-[[2-[[2-(aminomethyl)-3-phosphonooxypropoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxymethyl]-3-(fluoroamino)propoxy]-hydroxyphosphoryl]oxyethyl [2-(aminomethyl)-3-phosphonooxypropyl] hydrogen phosphate?

The InChIKey is FSAXMMHURGPPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H42FN3O24P6/c17-20-7-16(12-43-49(31,32)37-3-1-35-47(27,28)41-10-14(5-18)8-39-45(21,22)23)13-44-50(33,34)38-4-2-36-48(29,30)42-11-15(6-19)9-40-46(24,25)26/h14-16,20H,1-13,18-19H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H2,21,22,23)(H2,24,25,26).

What are the key properties of 2-[[2-[[2-[[2-(aminomethyl)-3-phosphonooxypropoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxymethyl]-3-(fluoroamino)propoxy]-hydroxyphosphoryl]oxyethyl [2-(aminomethyl)-3-phosphonooxypropyl] hydrogen phosphate?

2-[[2-[[2-[[2-(aminomethyl)-3-phosphonooxypropoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxymethyl]-3-(fluoroamino)propoxy]-hydroxyphosphoryl]oxyethyl [2-(aminomethyl)-3-phosphonooxypropyl] hydrogen phosphate has a molecular weight of 865.35 g/mol, XLogP of -1.02, 32 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-(aminomethyl)-3-phosphonooxypropoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxymethyl]-3-(fluoroamino)propoxy]-hydroxyphosphoryl]oxyethyl [2-(aminomethyl)-3-phosphonooxypropyl] hydrogen phosphate is sourced from PubChem (CID 155789388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).