[(2R,3S,4R,5S)-5-acetamido-2,3,4-trihydroxy-6-oxohexyl] phosphate

C8H14NO9P-2 — CID 45266685

IUPAC[(2R,3S,4R,5S)-5-acetamido-2,3,4-trihydroxy-6-oxohexyl] phosphate
SMILESCC(=O)N[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]
InChIInChI=1S/C8H16NO9P/c1-4(11)9-5(2-10)7(13)8(14)6(12)3-18-19(15,16)17/h2,5-8,12-14H,3H2,1H3,(H,9,11)(H2,15,16,17)/p-2/t5-,6-,7-,8-/m1/s1
InChIKeyQDSLHWJDSQGPEE-WCTZXXKLSA-L
MW299.17 g/mol
LogP-4.38
Rot. Bonds8

About [(2R,3S,4R,5S)-5-acetamido-2,3,4-trihydroxy-6-oxohexyl] phosphate

[(2R,3S,4R,5S)-5-acetamido-2,3,4-trihydroxy-6-oxohexyl] phosphate (PubChem CID 45266685) has the molecular formula C8H14NO9P-2 and a molecular weight of 299.17 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-5-acetamido-2,3,4-trihydroxy-6-oxohexyl] phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-5-acetamido-2,3,4-trihydroxy-6-oxohexyl] phosphate
PubChem CID45266685
Molecular FormulaC8H14NO9P-2
Molecular Weight299.17 g/mol
Exact Mass299.04
IUPAC Name[(2R,3S,4R,5S)-5-acetamido-2,3,4-trihydroxy-6-oxohexyl] phosphate
SMILESCC(=O)N[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]
InChIInChI=1S/C8H16NO9P/c1-4(11)9-5(2-10)7(13)8(14)6(12)3-18-19(15,16)17/h2,5-8,12-14H,3H2,1H3,(H,9,11)(H2,15,16,17)/p-2/t5-,6-,7-,8-/m1/s1
InChIKeyQDSLHWJDSQGPEE-WCTZXXKLSA-L
XLogP-4.38
TPSA179.28 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 5-4.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-5-acetamido-2,3,4-trihydroxy-6-oxohexyl] phosphate?
The IUPAC name of [(2R,3S,4R,5S)-5-acetamido-2,3,4-trihydroxy-6-oxohexyl] phosphate (CID 45266685) is [(2R,3S,4R,5S)-5-acetamido-2,3,4-trihydroxy-6-oxohexyl] phosphate.
What is the SMILES notation for [(2R,3S,4R,5S)-5-acetamido-2,3,4-trihydroxy-6-oxohexyl] phosphate?
The canonical SMILES for [(2R,3S,4R,5S)-5-acetamido-2,3,4-trihydroxy-6-oxohexyl] phosphate is CC(=O)N[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-].
What is the InChIKey of [(2R,3S,4R,5S)-5-acetamido-2,3,4-trihydroxy-6-oxohexyl] phosphate?
The InChIKey is QDSLHWJDSQGPEE-WCTZXXKLSA-L. The full InChI is InChI=1S/C8H16NO9P/c1-4(11)9-5(2-10)7(13)8(14)6(12)3-18-19(15,16)17/h2,5-8,12-14H,3H2,1H3,(H,9,11)(H2,15,16,17)/p-2/t5-,6-,7-,8-/m1/s1.
What are the key properties of [(2R,3S,4R,5S)-5-acetamido-2,3,4-trihydroxy-6-oxohexyl] phosphate?
[(2R,3S,4R,5S)-5-acetamido-2,3,4-trihydroxy-6-oxohexyl] phosphate has a molecular weight of 299.17 g/mol, XLogP of -4.38, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-5-acetamido-2,3,4-trihydroxy-6-oxohexyl] phosphate is sourced from PubChem (CID 45266685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).