[2-[[hydroxy-[2-[hydroxy-[1-[hydroxy-[2-[hydroxy-[1-hydroxy-3-(methylaminomethoxy)propan-2-yl]oxyphosphoryl]oxyethoxy]phosphoryl]oxy-3-(methylaminomethoxy)propan-2-yl]oxyphosphoryl]oxyethoxy]phosphoryl]oxymethyl]-3-(methylaminomethoxy)propyl]phosphonic acid

C20H50N3O23P5 — CID 159326286

About [2-[[hydroxy-[2-[hydroxy-[1-[hydroxy-[2-[hydroxy-[1-hydroxy-3-(methylaminomethoxy)propan-2-yl]oxyphosphoryl]oxyethoxy]phosphoryl]oxy-3-(methylaminomethoxy)propan-2-yl]oxyphosphoryl]oxyethoxy]phosphoryl]oxymethyl]-3-(methylaminomethoxy)propyl]phosphonic acid

[2-[[hydroxy-[2-[hydroxy-[1-[hydroxy-[2-[hydroxy-[1-hydroxy-3-(methylaminomethoxy)propan-2-yl]oxyphosphoryl]oxyethoxy]phosphoryl]oxy-3-(methylaminomethoxy)propan-2-yl]oxyphosphoryl]oxyethoxy]phosphoryl]oxymethyl]-3-(methylaminomethoxy)propyl]phosphonic acid (PubChem CID 159326286) has the molecular formula C20H50N3O23P5 and a molecular weight of 855.49 g/mol. Its IUPAC name is [2-[[hydroxy-[2-[hydroxy-[1-[hydroxy-[2-[hydroxy-[1-hydroxy-3-(methylaminomethoxy)propan-2-yl]oxyphosphoryl]oxyethoxy]phosphoryl]oxy-3-(methylaminomethoxy)propan-2-yl]oxyphosphoryl]oxyethoxy]phosphoryl]oxymethyl]-3-(methylaminomethoxy)propyl]phosphonic acid.

Molecular Properties

• Compound Name: [2-[[hydroxy-[2-[hydroxy-[1-[hydroxy-[2-[hydroxy-[1-hydroxy-3-(methylaminomethoxy)propan-2-yl]oxyphosphoryl]oxyethoxy]phosphoryl]oxy-3-(methylaminomethoxy)propan-2-yl]oxyphosphoryl]oxyethoxy]phosphoryl]oxymethyl]-3-(methylaminomethoxy)propyl]phosphonic acid
• PubChem CID: 159326286
• Molecular Formula: C20H50N3O23P5
• Molecular Weight: 855.49 g/mol
• Exact Mass: 855.15
• IUPAC Name: [2-[[hydroxy-[2-[hydroxy-[1-[hydroxy-[2-[hydroxy-[1-hydroxy-3-(methylaminomethoxy)propan-2-yl]oxyphosphoryl]oxyethoxy]phosphoryl]oxy-3-(methylaminomethoxy)propan-2-yl]oxyphosphoryl]oxyethoxy]phosphoryl]oxymethyl]-3-(methylaminomethoxy)propyl]phosphonic acid
• SMILES: CNCOCC(COP(=O)(O)OCCOP(=O)(O)OC(COCNC)COP(=O)(O)OCCOP(=O)(O)OC(CO)COCNC)CP(=O)(O)O
• InChI: InChI=1S/C20H50N3O23P5/c1-21-15-36-9-18(14-47(25,26)27)10-43-48(28,29)39-4-7-42-51(34,35)46-20(12-38-17-23-3)13-44-49(30,31)40-5-6-41-50(32,33)45-19(8-24)11-37-16-22-2/h18-24H,4-17H2,1-3H3,(H,28,29)(H,30,31)(H,32,33)(H,34,35)(H2,25,26,27)
• InChIKey: BFOZWCAXZLJEQJ-UHFFFAOYSA-N
• XLogP: -1.38
• TPSA: 364.58 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 35
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.49
LogP ≤ 5	-1.38
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[hydroxy-[2-[hydroxy-[1-[hydroxy-[2-[hydroxy-[1-hydroxy-3-(methylaminomethoxy)propan-2-yl]oxyphosphoryl]oxyethoxy]phosphoryl]oxy-3-(methylaminomethoxy)propan-2-yl]oxyphosphoryl]oxyethoxy]phosphoryl]oxymethyl]-3-(methylaminomethoxy)propyl]phosphonic acid?

The IUPAC name of [2-[[hydroxy-[2-[hydroxy-[1-[hydroxy-[2-[hydroxy-[1-hydroxy-3-(methylaminomethoxy)propan-2-yl]oxyphosphoryl]oxyethoxy]phosphoryl]oxy-3-(methylaminomethoxy)propan-2-yl]oxyphosphoryl]oxyethoxy]phosphoryl]oxymethyl]-3-(methylaminomethoxy)propyl]phosphonic acid (CID 159326286) is [2-[[hydroxy-[2-[hydroxy-[1-[hydroxy-[2-[hydroxy-[1-hydroxy-3-(methylaminomethoxy)propan-2-yl]oxyphosphoryl]oxyethoxy]phosphoryl]oxy-3-(methylaminomethoxy)propan-2-yl]oxyphosphoryl]oxyethoxy]phosphoryl]oxymethyl]-3-(methylaminomethoxy)propyl]phosphonic acid.

What is the SMILES notation for [2-[[hydroxy-[2-[hydroxy-[1-[hydroxy-[2-[hydroxy-[1-hydroxy-3-(methylaminomethoxy)propan-2-yl]oxyphosphoryl]oxyethoxy]phosphoryl]oxy-3-(methylaminomethoxy)propan-2-yl]oxyphosphoryl]oxyethoxy]phosphoryl]oxymethyl]-3-(methylaminomethoxy)propyl]phosphonic acid?

The canonical SMILES for [2-[[hydroxy-[2-[hydroxy-[1-[hydroxy-[2-[hydroxy-[1-hydroxy-3-(methylaminomethoxy)propan-2-yl]oxyphosphoryl]oxyethoxy]phosphoryl]oxy-3-(methylaminomethoxy)propan-2-yl]oxyphosphoryl]oxyethoxy]phosphoryl]oxymethyl]-3-(methylaminomethoxy)propyl]phosphonic acid is CNCOCC(COP(=O)(O)OCCOP(=O)(O)OC(COCNC)COP(=O)(O)OCCOP(=O)(O)OC(CO)COCNC)CP(=O)(O)O.

What is the InChIKey of [2-[[hydroxy-[2-[hydroxy-[1-[hydroxy-[2-[hydroxy-[1-hydroxy-3-(methylaminomethoxy)propan-2-yl]oxyphosphoryl]oxyethoxy]phosphoryl]oxy-3-(methylaminomethoxy)propan-2-yl]oxyphosphoryl]oxyethoxy]phosphoryl]oxymethyl]-3-(methylaminomethoxy)propyl]phosphonic acid?

The InChIKey is BFOZWCAXZLJEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H50N3O23P5/c1-21-15-36-9-18(14-47(25,26)27)10-43-48(28,29)39-4-7-42-51(34,35)46-20(12-38-17-23-3)13-44-49(30,31)40-5-6-41-50(32,33)45-19(8-24)11-37-16-22-2/h18-24H,4-17H2,1-3H3,(H,28,29)(H,30,31)(H,32,33)(H,34,35)(H2,25,26,27).

What are the key properties of [2-[[hydroxy-[2-[hydroxy-[1-[hydroxy-[2-[hydroxy-[1-hydroxy-3-(methylaminomethoxy)propan-2-yl]oxyphosphoryl]oxyethoxy]phosphoryl]oxy-3-(methylaminomethoxy)propan-2-yl]oxyphosphoryl]oxyethoxy]phosphoryl]oxymethyl]-3-(methylaminomethoxy)propyl]phosphonic acid?

[2-[[hydroxy-[2-[hydroxy-[1-[hydroxy-[2-[hydroxy-[1-hydroxy-3-(methylaminomethoxy)propan-2-yl]oxyphosphoryl]oxyethoxy]phosphoryl]oxy-3-(methylaminomethoxy)propan-2-yl]oxyphosphoryl]oxyethoxy]phosphoryl]oxymethyl]-3-(methylaminomethoxy)propyl]phosphonic acid has a molecular weight of 855.49 g/mol, XLogP of -1.38, 35 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[hydroxy-[2-[hydroxy-[1-[hydroxy-[2-[hydroxy-[1-hydroxy-3-(methylaminomethoxy)propan-2-yl]oxyphosphoryl]oxyethoxy]phosphoryl]oxy-3-(methylaminomethoxy)propan-2-yl]oxyphosphoryl]oxyethoxy]phosphoryl]oxymethyl]-3-(methylaminomethoxy)propyl]phosphonic acid is sourced from PubChem (CID 159326286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).