2-[hydroxy-[2-[hydroxy-[2-(hydroxymethyl)butoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethyl 2-(phosphonooxymethyl)butyl hydrogen phosphate

C14H34O17P4 — CID 159554898

About 2-[hydroxy-[2-[hydroxy-[2-(hydroxymethyl)butoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethyl 2-(phosphonooxymethyl)butyl hydrogen phosphate

2-[hydroxy-[2-[hydroxy-[2-(hydroxymethyl)butoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethyl 2-(phosphonooxymethyl)butyl hydrogen phosphate (PubChem CID 159554898) has the molecular formula C14H34O17P4 and a molecular weight of 598.31 g/mol. Its IUPAC name is 2-[hydroxy-[2-[hydroxy-[2-(hydroxymethyl)butoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethyl 2-(phosphonooxymethyl)butyl hydrogen phosphate.

Molecular Properties

• Compound Name: 2-[hydroxy-[2-[hydroxy-[2-(hydroxymethyl)butoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethyl 2-(phosphonooxymethyl)butyl hydrogen phosphate
• PubChem CID: 159554898
• Molecular Formula: C14H34O17P4
• Molecular Weight: 598.31 g/mol
• Exact Mass: 598.07
• IUPAC Name: 2-[hydroxy-[2-[hydroxy-[2-(hydroxymethyl)butoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethyl 2-(phosphonooxymethyl)butyl hydrogen phosphate
• SMILES: CCC(CO)COP(=O)(O)OCCOP(=O)(O)OCCOP(=O)(O)OCC(CC)COP(=O)(O)O
• InChI: InChI=1S/C14H34O17P4/c1-3-13(9-15)10-30-34(21,22)27-7-5-25-33(19,20)26-6-8-28-35(23,24)31-12-14(4-2)11-29-32(16,17)18/h13-15H,3-12H2,1-2H3,(H,19,20)(H,21,22)(H,23,24)(H2,16,17,18)
• InChIKey: NTSGMFBZGOVMIU-UHFFFAOYSA-N
• XLogP: 1.54
• TPSA: 254.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	598.31
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-(hydroxymethyl)butoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethyl 2-(phosphonooxymethyl)butyl hydrogen phosphate?

The IUPAC name of 2-[hydroxy-[2-[hydroxy-[2-(hydroxymethyl)butoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethyl 2-(phosphonooxymethyl)butyl hydrogen phosphate (CID 159554898) is 2-[hydroxy-[2-[hydroxy-[2-(hydroxymethyl)butoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethyl 2-(phosphonooxymethyl)butyl hydrogen phosphate.

What is the SMILES notation for 2-[hydroxy-[2-[hydroxy-[2-(hydroxymethyl)butoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethyl 2-(phosphonooxymethyl)butyl hydrogen phosphate?

The canonical SMILES for 2-[hydroxy-[2-[hydroxy-[2-(hydroxymethyl)butoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethyl 2-(phosphonooxymethyl)butyl hydrogen phosphate is CCC(CO)COP(=O)(O)OCCOP(=O)(O)OCCOP(=O)(O)OCC(CC)COP(=O)(O)O.

What is the InChIKey of 2-[hydroxy-[2-[hydroxy-[2-(hydroxymethyl)butoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethyl 2-(phosphonooxymethyl)butyl hydrogen phosphate?

The InChIKey is NTSGMFBZGOVMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H34O17P4/c1-3-13(9-15)10-30-34(21,22)27-7-5-25-33(19,20)26-6-8-28-35(23,24)31-12-14(4-2)11-29-32(16,17)18/h13-15H,3-12H2,1-2H3,(H,19,20)(H,21,22)(H,23,24)(H2,16,17,18).

What are the key properties of 2-[hydroxy-[2-[hydroxy-[2-(hydroxymethyl)butoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethyl 2-(phosphonooxymethyl)butyl hydrogen phosphate?

2-[hydroxy-[2-[hydroxy-[2-(hydroxymethyl)butoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethyl 2-(phosphonooxymethyl)butyl hydrogen phosphate has a molecular weight of 598.31 g/mol, XLogP of 1.54, 22 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[2-[hydroxy-[2-(hydroxymethyl)butoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethyl 2-(phosphonooxymethyl)butyl hydrogen phosphate is sourced from PubChem (CID 159554898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).