tris[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate

C24H42N3O19P — CID 155101872

About tris[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate

tris[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate (PubChem CID 155101872) has the molecular formula C24H42N3O19P and a molecular weight of 707.58 g/mol. Its IUPAC name is tris[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate.

Molecular Properties

• Compound Name: tris[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
• PubChem CID: 155101872
• Molecular Formula: C24H42N3O19P
• Molecular Weight: 707.58 g/mol
• Exact Mass: 707.22
• IUPAC Name: tris[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
• SMILES: CC(=O)N[C@@H]1[C@@H](OP(=O)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)O[C@H](CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C24H42N3O19P/c1-7(31)25-13-19(37)16(34)10(4-28)41-22(13)44-47(40,45-23-14(26-8(2)32)20(38)17(35)11(5-29)42-23)46-24-15(27-9(3)33)21(39)18(36)12(6-30)43-24/h10-24,28-30,34-39H,4-6H2,1-3H3,(H,25,31)(H,26,32)(H,27,33)/t10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-/m1/s1
• InChIKey: CDADQYQJVMSPAC-ZQIXCBLSSA-N
• XLogP: -7.02
• TPSA: 341.82 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	707.58
LogP ≤ 5	-7.02
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate?

The IUPAC name of tris[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate (CID 155101872) is tris[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate.

What is the SMILES notation for tris[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate?

The canonical SMILES for tris[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate is CC(=O)N[C@@H]1[C@@H](OP(=O)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)O[C@H](CO)[C@@H](O)[C@@H]1O.

What is the InChIKey of tris[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate?

The InChIKey is CDADQYQJVMSPAC-ZQIXCBLSSA-N. The full InChI is InChI=1S/C24H42N3O19P/c1-7(31)25-13-19(37)16(34)10(4-28)41-22(13)44-47(40,45-23-14(26-8(2)32)20(38)17(35)11(5-29)42-23)46-24-15(27-9(3)33)21(39)18(36)12(6-30)43-24/h10-24,28-30,34-39H,4-6H2,1-3H3,(H,25,31)(H,26,32)(H,27,33)/t10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-/m1/s1.

What are the key properties of tris[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate?

tris[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate has a molecular weight of 707.58 g/mol, XLogP of -7.02, 12 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tris[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate is sourced from PubChem (CID 155101872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).