[3-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxypropyl] 2,3-dihydroxypropyl hydrogen phosphate

C14H28NO13P — CID 146017248

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

[3-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxypropyl] 2,3-dihydroxypropyl hydrogen phosphate (PubChem CID 146017248) has the molecular formula C14H28NO13P and a molecular weight of 449.35 g/mol. Its IUPAC name is [3-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxypropyl] 2,3-dihydroxypropyl hydrogen phosphate.

Molecular Properties

• Compound Name: [3-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxypropyl] 2,3-dihydroxypropyl hydrogen phosphate
• PubChem CID: 146017248
• Molecular Formula: C14H28NO13P
• Molecular Weight: 449.35 g/mol
• Exact Mass: 449.13
• IUPAC Name: [3-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxypropyl] 2,3-dihydroxypropyl hydrogen phosphate
• SMILES: CC(=O)N[C@H]1C(OCC(O)COP(=O)(O)OCC(O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C14H28NO13P/c1-7(18)15-11-13(22)12(21)10(3-17)28-14(11)25-4-9(20)6-27-29(23,24)26-5-8(19)2-16/h8-14,16-17,19-22H,2-6H2,1H3,(H,15,18)(H,23,24)/t8?,9?,10-,11-,12-,13-,14?/m1/s1
• InChIKey: DZVKYHFGKRXJLM-HIYWJLCMSA-N
• XLogP: -4.21
• TPSA: 224.70 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	449.35
LogP ≤ 5	-4.21
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxypropyl] 2,3-dihydroxypropyl hydrogen phosphate (CID 146017248) is [3-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxypropyl] 2,3-dihydroxypropyl hydrogen phosphate.

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

The canonical SMILES for [3-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxypropyl] 2,3-dihydroxypropyl hydrogen phosphate is CC(=O)N[C@H]1C(OCC(O)COP(=O)(O)OCC(O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O.

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

The InChIKey is DZVKYHFGKRXJLM-HIYWJLCMSA-N. The full InChI is InChI=1S/C14H28NO13P/c1-7(18)15-11-13(22)12(21)10(3-17)28-14(11)25-4-9(20)6-27-29(23,24)26-5-8(19)2-16/h8-14,16-17,19-22H,2-6H2,1H3,(H,15,18)(H,23,24)/t8?,9?,10-,11-,12-,13-,14?/m1/s1.

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

[3-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxypropyl] 2,3-dihydroxypropyl hydrogen phosphate has a molecular weight of 449.35 g/mol, XLogP of -4.21, 12 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxypropyl] 2,3-dihydroxypropyl hydrogen phosphate is sourced from PubChem (CID 146017248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).