[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl] dihydrogen phosphate

C8H16NO9P — CID 22894549

IUPAC[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl] dihydrogen phosphate
SMILESCC(=O)N[C@@H](C=O)[C@@H](OP(=O)(O)O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C8H16NO9P/c1-4(12)9-5(2-10)8(18-19(15,16)17)7(14)6(13)3-11/h2,5-8,11,13-14H,3H2,1H3,(H,9,12)(H2,15,16,17)/t5-,6+,7+,8+/m0/s1
InChIKeyJUEIFELKEUSJCF-LXGUWJNJSA-N
MW301.19 g/mol
LogP-3.12
Rot. Bonds8

About [(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl] dihydrogen phosphate

[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl] dihydrogen phosphate (PubChem CID 22894549) has the molecular formula C8H16NO9P and a molecular weight of 301.19 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl] dihydrogen phosphate
PubChem CID22894549
Molecular FormulaC8H16NO9P
Molecular Weight301.19 g/mol
Exact Mass301.06
IUPAC Name[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl] dihydrogen phosphate
SMILESCC(=O)N[C@@H](C=O)[C@@H](OP(=O)(O)O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C8H16NO9P/c1-4(12)9-5(2-10)8(18-19(15,16)17)7(14)6(13)3-11/h2,5-8,11,13-14H,3H2,1H3,(H,9,12)(H2,15,16,17)/t5-,6+,7+,8+/m0/s1
InChIKeyJUEIFELKEUSJCF-LXGUWJNJSA-N
XLogP-3.12
TPSA173.62 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.19
LogP ≤ 5-3.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl] dihydrogen phosphate?
The IUPAC name of [(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl] dihydrogen phosphate (CID 22894549) is [(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl] dihydrogen phosphate?
The canonical SMILES for [(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl] dihydrogen phosphate is CC(=O)N[C@@H](C=O)[C@@H](OP(=O)(O)O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl] dihydrogen phosphate?
The InChIKey is JUEIFELKEUSJCF-LXGUWJNJSA-N. The full InChI is InChI=1S/C8H16NO9P/c1-4(12)9-5(2-10)8(18-19(15,16)17)7(14)6(13)3-11/h2,5-8,11,13-14H,3H2,1H3,(H,9,12)(H2,15,16,17)/t5-,6+,7+,8+/m0/s1.
What are the key properties of [(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl] dihydrogen phosphate?
[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl] dihydrogen phosphate has a molecular weight of 301.19 g/mol, XLogP of -3.12, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 22894549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).