2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[4-(propan-2-ylcarbamoylamino)phenoxy]oxan-2-yl]ethylphosphonic acid

C17H27N2O9P — CID 168749692

About 2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[4-(propan-2-ylcarbamoylamino)phenoxy]oxan-2-yl]ethylphosphonic acid

2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[4-(propan-2-ylcarbamoylamino)phenoxy]oxan-2-yl]ethylphosphonic acid (PubChem CID 168749692) has the molecular formula C17H27N2O9P and a molecular weight of 434.38 g/mol. Its IUPAC name is 2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[4-(propan-2-ylcarbamoylamino)phenoxy]oxan-2-yl]ethylphosphonic acid.

Molecular Properties

• Compound Name: 2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[4-(propan-2-ylcarbamoylamino)phenoxy]oxan-2-yl]ethylphosphonic acid
• PubChem CID: 168749692
• Molecular Formula: C17H27N2O9P
• Molecular Weight: 434.38 g/mol
• Exact Mass: 434.15
• IUPAC Name: 2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[4-(propan-2-ylcarbamoylamino)phenoxy]oxan-2-yl]ethylphosphonic acid
• SMILES: CC(C)NC(=O)Nc1ccc(O[C@H]2O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]2O)cc1
• InChI: InChI=1S/C17H27N2O9P/c1-9(2)18-17(23)19-10-3-5-11(6-4-10)27-16-15(22)14(21)13(20)12(28-16)7-8-29(24,25)26/h3-6,9,12-16,20-22H,7-8H2,1-2H3,(H2,18,19,23)(H2,24,25,26)/t12-,13-,14+,15+,16+/m1/s1
• InChIKey: PUSOLCVJKZQWJX-OWYFMNJBSA-N
• XLogP: -0.03
• TPSA: 177.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.38
LogP ≤ 5	-0.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[4-(propan-2-ylcarbamoylamino)phenoxy]oxan-2-yl]ethylphosphonic acid?

The IUPAC name of 2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[4-(propan-2-ylcarbamoylamino)phenoxy]oxan-2-yl]ethylphosphonic acid (CID 168749692) is 2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[4-(propan-2-ylcarbamoylamino)phenoxy]oxan-2-yl]ethylphosphonic acid.

What is the SMILES notation for 2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[4-(propan-2-ylcarbamoylamino)phenoxy]oxan-2-yl]ethylphosphonic acid?

The canonical SMILES for 2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[4-(propan-2-ylcarbamoylamino)phenoxy]oxan-2-yl]ethylphosphonic acid is CC(C)NC(=O)Nc1ccc(O[C@H]2O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]2O)cc1.

What is the InChIKey of 2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[4-(propan-2-ylcarbamoylamino)phenoxy]oxan-2-yl]ethylphosphonic acid?

The InChIKey is PUSOLCVJKZQWJX-OWYFMNJBSA-N. The full InChI is InChI=1S/C17H27N2O9P/c1-9(2)18-17(23)19-10-3-5-11(6-4-10)27-16-15(22)14(21)13(20)12(28-16)7-8-29(24,25)26/h3-6,9,12-16,20-22H,7-8H2,1-2H3,(H2,18,19,23)(H2,24,25,26)/t12-,13-,14+,15+,16+/m1/s1.

What are the key properties of 2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[4-(propan-2-ylcarbamoylamino)phenoxy]oxan-2-yl]ethylphosphonic acid?

2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[4-(propan-2-ylcarbamoylamino)phenoxy]oxan-2-yl]ethylphosphonic acid has a molecular weight of 434.38 g/mol, XLogP of -0.03, 7 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[4-(propan-2-ylcarbamoylamino)phenoxy]oxan-2-yl]ethylphosphonic acid is sourced from PubChem (CID 168749692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).