[5-acetamido-4-acetyloxy-6-(1,2,3-triacetyloxypropyl)oxan-2-yl]oxy-hydroxy-oxophosphanium

C18H27NO13P+ — CID 67481564

About [5-acetamido-4-acetyloxy-6-(1,2,3-triacetyloxypropyl)oxan-2-yl]oxy-hydroxy-oxophosphanium

[5-acetamido-4-acetyloxy-6-(1,2,3-triacetyloxypropyl)oxan-2-yl]oxy-hydroxy-oxophosphanium (PubChem CID 67481564) has the molecular formula C18H27NO13P+ and a molecular weight of 496.38 g/mol. Its IUPAC name is [5-acetamido-4-acetyloxy-6-(1,2,3-triacetyloxypropyl)oxan-2-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [5-acetamido-4-acetyloxy-6-(1,2,3-triacetyloxypropyl)oxan-2-yl]oxy-hydroxy-oxophosphanium
• PubChem CID: 67481564
• Molecular Formula: C18H27NO13P+
• Molecular Weight: 496.38 g/mol
• Exact Mass: 496.12
• IUPAC Name: [5-acetamido-4-acetyloxy-6-(1,2,3-triacetyloxypropyl)oxan-2-yl]oxy-hydroxy-oxophosphanium
• SMILES: CC(=O)NC1C(OC(C)=O)CC(O[P+](=O)O)OC1C(OC(C)=O)C(COC(C)=O)OC(C)=O
• InChI: InChI=1S/C18H26NO13P/c1-8(20)19-16-13(28-10(3)22)6-15(32-33(25)26)31-18(16)17(30-12(5)24)14(29-11(4)23)7-27-9(2)21/h13-18H,6-7H2,1-5H3,(H-,19,20,25,26)/p+1
• InChIKey: DJYUDQBYISKYNW-UHFFFAOYSA-O
• XLogP: -0.37
• TPSA: 190.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.38
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-4-acetyloxy-6-(1,2,3-triacetyloxypropyl)oxan-2-yl]oxy-hydroxy-oxophosphanium?

The IUPAC name of [5-acetamido-4-acetyloxy-6-(1,2,3-triacetyloxypropyl)oxan-2-yl]oxy-hydroxy-oxophosphanium (CID 67481564) is [5-acetamido-4-acetyloxy-6-(1,2,3-triacetyloxypropyl)oxan-2-yl]oxy-hydroxy-oxophosphanium.

What is the SMILES notation for [5-acetamido-4-acetyloxy-6-(1,2,3-triacetyloxypropyl)oxan-2-yl]oxy-hydroxy-oxophosphanium?

The canonical SMILES for [5-acetamido-4-acetyloxy-6-(1,2,3-triacetyloxypropyl)oxan-2-yl]oxy-hydroxy-oxophosphanium is CC(=O)NC1C(OC(C)=O)CC(O[P+](=O)O)OC1C(OC(C)=O)C(COC(C)=O)OC(C)=O.

What is the InChIKey of [5-acetamido-4-acetyloxy-6-(1,2,3-triacetyloxypropyl)oxan-2-yl]oxy-hydroxy-oxophosphanium?

The InChIKey is DJYUDQBYISKYNW-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H26NO13P/c1-8(20)19-16-13(28-10(3)22)6-15(32-33(25)26)31-18(16)17(30-12(5)24)14(29-11(4)23)7-27-9(2)21/h13-18H,6-7H2,1-5H3,(H-,19,20,25,26)/p+1.

What are the key properties of [5-acetamido-4-acetyloxy-6-(1,2,3-triacetyloxypropyl)oxan-2-yl]oxy-hydroxy-oxophosphanium?

[5-acetamido-4-acetyloxy-6-(1,2,3-triacetyloxypropyl)oxan-2-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 496.38 g/mol, XLogP of -0.37, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetamido-4-acetyloxy-6-(1,2,3-triacetyloxypropyl)oxan-2-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 67481564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).