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

C12H29O13P3S — CID 157379805

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

2-[hydroxy-[2-[hydroxy-[2-(hydroxymethyl)butoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethyl 2-methylsulfanylethyl hydrogen phosphate (PubChem CID 157379805) has the molecular formula C12H29O13P3S and a molecular weight of 506.34 g/mol. Its IUPAC name is 2-[hydroxy-[2-[hydroxy-[2-(hydroxymethyl)butoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethyl 2-methylsulfanylethyl hydrogen phosphate.

Molecular Properties

• Compound Name: 2-[hydroxy-[2-[hydroxy-[2-(hydroxymethyl)butoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethyl 2-methylsulfanylethyl hydrogen phosphate
• PubChem CID: 157379805
• Molecular Formula: C12H29O13P3S
• Molecular Weight: 506.34 g/mol
• Exact Mass: 506.05
• IUPAC Name: 2-[hydroxy-[2-[hydroxy-[2-(hydroxymethyl)butoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethyl 2-methylsulfanylethyl hydrogen phosphate
• SMILES: CCC(CO)COP(=O)(O)OCCOP(=O)(O)OCCOP(=O)(O)OCCSC
• InChI: InChI=1S/C12H29O13P3S/c1-3-12(10-13)11-25-28(18,19)23-7-6-21-26(14,15)20-4-5-22-27(16,17)24-8-9-29-2/h12-13H,3-11H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)
• InChIKey: BKSZTFQJJCOTJU-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 187.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.34
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-methylsulfanylethyl hydrogen phosphate?

The IUPAC name of 2-[hydroxy-[2-[hydroxy-[2-(hydroxymethyl)butoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethyl 2-methylsulfanylethyl hydrogen phosphate (CID 157379805) is 2-[hydroxy-[2-[hydroxy-[2-(hydroxymethyl)butoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethyl 2-methylsulfanylethyl hydrogen phosphate.

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

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

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

The InChIKey is BKSZTFQJJCOTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H29O13P3S/c1-3-12(10-13)11-25-28(18,19)23-7-6-21-26(14,15)20-4-5-22-27(16,17)24-8-9-29-2/h12-13H,3-11H2,1-2H3,(H,14,15)(H,16,17)(H,18,19).

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

2-[hydroxy-[2-[hydroxy-[2-(hydroxymethyl)butoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethyl 2-methylsulfanylethyl hydrogen phosphate has a molecular weight of 506.34 g/mol, XLogP of 1.77, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[2-[hydroxy-[2-(hydroxymethyl)butoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethyl 2-methylsulfanylethyl hydrogen phosphate is sourced from PubChem (CID 157379805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).