3-[tetradecyl-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]amino]propylphosphonic acid

C27H56NO9P — CID 121392200

About 3-[tetradecyl-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]amino]propylphosphonic acid

3-[tetradecyl-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]amino]propylphosphonic acid (PubChem CID 121392200) has the molecular formula C27H56NO9P and a molecular weight of 569.72 g/mol. Its IUPAC name is 3-[tetradecyl-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]amino]propylphosphonic acid.

Molecular Properties

• Compound Name: 3-[tetradecyl-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]amino]propylphosphonic acid
• PubChem CID: 121392200
• Molecular Formula: C27H56NO9P
• Molecular Weight: 569.72 g/mol
• Exact Mass: 569.37
• IUPAC Name: 3-[tetradecyl-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]amino]propylphosphonic acid
• SMILES: CCCCCCCCCCCCCCN(CCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CCCP(=O)(O)O
• InChI: InChI=1S/C27H56NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-28(19-16-21-38(33,34)35)18-14-15-20-36-27-26(32)25(31)24(30)23(22-29)37-27/h23-27,29-32H,2-22H2,1H3,(H2,33,34,35)/t23-,24-,25+,26-,27-/m1/s1
• InChIKey: MJBPRGPAAWNCDS-IURCNINISA-N
• XLogP: 3.15
• TPSA: 160.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.72
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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 3-[tetradecyl-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]amino]propylphosphonic acid?

The IUPAC name of 3-[tetradecyl-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]amino]propylphosphonic acid (CID 121392200) is 3-[tetradecyl-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]amino]propylphosphonic acid.

What is the SMILES notation for 3-[tetradecyl-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]amino]propylphosphonic acid?

The canonical SMILES for 3-[tetradecyl-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]amino]propylphosphonic acid is CCCCCCCCCCCCCCN(CCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CCCP(=O)(O)O.

What is the InChIKey of 3-[tetradecyl-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]amino]propylphosphonic acid?

The InChIKey is MJBPRGPAAWNCDS-IURCNINISA-N. The full InChI is InChI=1S/C27H56NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-28(19-16-21-38(33,34)35)18-14-15-20-36-27-26(32)25(31)24(30)23(22-29)37-27/h23-27,29-32H,2-22H2,1H3,(H2,33,34,35)/t23-,24-,25+,26-,27-/m1/s1.

What are the key properties of 3-[tetradecyl-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]amino]propylphosphonic acid?

3-[tetradecyl-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]amino]propylphosphonic acid has a molecular weight of 569.72 g/mol, XLogP of 3.15, 24 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[tetradecyl-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]amino]propylphosphonic acid is sourced from PubChem (CID 121392200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).