2-[(2R,3S,6R)-6-[4-(hex-5-ynylcarbamoylamino)-3-methylphenoxy]-3,4,5-trihydroxyoxan-2-yl]ethylphosphonous acid

C21H31N2O8P — CID 178103698

About 2-[(2R,3S,6R)-6-[4-(hex-5-ynylcarbamoylamino)-3-methylphenoxy]-3,4,5-trihydroxyoxan-2-yl]ethylphosphonous acid

2-[(2R,3S,6R)-6-[4-(hex-5-ynylcarbamoylamino)-3-methylphenoxy]-3,4,5-trihydroxyoxan-2-yl]ethylphosphonous acid (PubChem CID 178103698) has the molecular formula C21H31N2O8P and a molecular weight of 470.46 g/mol. Its IUPAC name is 2-[(2R,3S,6R)-6-[4-(hex-5-ynylcarbamoylamino)-3-methylphenoxy]-3,4,5-trihydroxyoxan-2-yl]ethylphosphonous acid.

Molecular Properties

• Compound Name: 2-[(2R,3S,6R)-6-[4-(hex-5-ynylcarbamoylamino)-3-methylphenoxy]-3,4,5-trihydroxyoxan-2-yl]ethylphosphonous acid
• PubChem CID: 178103698
• Molecular Formula: C21H31N2O8P
• Molecular Weight: 470.46 g/mol
• Exact Mass: 470.18
• IUPAC Name: 2-[(2R,3S,6R)-6-[4-(hex-5-ynylcarbamoylamino)-3-methylphenoxy]-3,4,5-trihydroxyoxan-2-yl]ethylphosphonous acid
• SMILES: C#CCCCCNC(=O)Nc1ccc(O[C@H]2O[C@H](CCP(O)O)[C@@H](O)C(O)C2O)cc1C
• InChI: InChI=1S/C21H31N2O8P/c1-3-4-5-6-10-22-21(27)23-15-8-7-14(12-13(15)2)30-20-19(26)18(25)17(24)16(31-20)9-11-32(28)29/h1,7-8,12,16-20,24-26,28-29H,4-6,9-11H2,2H3,(H2,22,23,27)/t16-,17-,18?,19?,20+/m1/s1
• InChIKey: ORFNBJUUNXJIGK-WTCKFOIOSA-N
• XLogP: 0.79
• TPSA: 160.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.46
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,6R)-6-[4-(hex-5-ynylcarbamoylamino)-3-methylphenoxy]-3,4,5-trihydroxyoxan-2-yl]ethylphosphonous acid?

The IUPAC name of 2-[(2R,3S,6R)-6-[4-(hex-5-ynylcarbamoylamino)-3-methylphenoxy]-3,4,5-trihydroxyoxan-2-yl]ethylphosphonous acid (CID 178103698) is 2-[(2R,3S,6R)-6-[4-(hex-5-ynylcarbamoylamino)-3-methylphenoxy]-3,4,5-trihydroxyoxan-2-yl]ethylphosphonous acid.

What is the SMILES notation for 2-[(2R,3S,6R)-6-[4-(hex-5-ynylcarbamoylamino)-3-methylphenoxy]-3,4,5-trihydroxyoxan-2-yl]ethylphosphonous acid?

The canonical SMILES for 2-[(2R,3S,6R)-6-[4-(hex-5-ynylcarbamoylamino)-3-methylphenoxy]-3,4,5-trihydroxyoxan-2-yl]ethylphosphonous acid is C#CCCCCNC(=O)Nc1ccc(O[C@H]2O[C@H](CCP(O)O)[C@@H](O)C(O)C2O)cc1C.

What is the InChIKey of 2-[(2R,3S,6R)-6-[4-(hex-5-ynylcarbamoylamino)-3-methylphenoxy]-3,4,5-trihydroxyoxan-2-yl]ethylphosphonous acid?

The InChIKey is ORFNBJUUNXJIGK-WTCKFOIOSA-N. The full InChI is InChI=1S/C21H31N2O8P/c1-3-4-5-6-10-22-21(27)23-15-8-7-14(12-13(15)2)30-20-19(26)18(25)17(24)16(31-20)9-11-32(28)29/h1,7-8,12,16-20,24-26,28-29H,4-6,9-11H2,2H3,(H2,22,23,27)/t16-,17-,18?,19?,20+/m1/s1.

What are the key properties of 2-[(2R,3S,6R)-6-[4-(hex-5-ynylcarbamoylamino)-3-methylphenoxy]-3,4,5-trihydroxyoxan-2-yl]ethylphosphonous acid?

2-[(2R,3S,6R)-6-[4-(hex-5-ynylcarbamoylamino)-3-methylphenoxy]-3,4,5-trihydroxyoxan-2-yl]ethylphosphonous acid has a molecular weight of 470.46 g/mol, XLogP of 0.79, 10 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3S,6R)-6-[4-(hex-5-ynylcarbamoylamino)-3-methylphenoxy]-3,4,5-trihydroxyoxan-2-yl]ethylphosphonous acid is sourced from PubChem (CID 178103698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).