[(2R,3S,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexyl] dihydrogen phosphate

C8H18NO9P — CID 504706

IUPAC[(2R,3S,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexyl] dihydrogen phosphate
SMILESCC(=O)N[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIInChI=1S/C8H18NO9P/c1-4(11)9-5(2-10)7(13)8(14)6(12)3-18-19(15,16)17/h5-8,10,12-14H,2-3H2,1H3,(H,9,11)(H2,15,16,17)/t5-,6+,7+,8+/m0/s1
InChIKeyWHHOIWRDVIBHSP-LXGUWJNJSA-N
MW303.20 g/mol
LogP-3.32
Rot. Bonds8

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

[(2R,3S,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexyl] dihydrogen phosphate (PubChem CID 504706) has the molecular formula C8H18NO9P and a molecular weight of 303.20 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexyl] dihydrogen phosphate
PubChem CID504706
Molecular FormulaC8H18NO9P
Molecular Weight303.20 g/mol
Exact Mass303.07
IUPAC Name[(2R,3S,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexyl] dihydrogen phosphate
SMILESCC(=O)N[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIInChI=1S/C8H18NO9P/c1-4(11)9-5(2-10)7(13)8(14)6(12)3-18-19(15,16)17/h5-8,10,12-14H,2-3H2,1H3,(H,9,11)(H2,15,16,17)/t5-,6+,7+,8+/m0/s1
InChIKeyWHHOIWRDVIBHSP-LXGUWJNJSA-N
XLogP-3.32
TPSA176.78 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.20
LogP ≤ 5-3.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-2,3,4,6-tetrahydroxyhexyl] dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexyl] dihydrogen phosphate (CID 504706) is [(2R,3S,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexyl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexyl] dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexyl] dihydrogen phosphate is CC(=O)N[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O.
What is the InChIKey of [(2R,3S,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexyl] dihydrogen phosphate?
The InChIKey is WHHOIWRDVIBHSP-LXGUWJNJSA-N. The full InChI is InChI=1S/C8H18NO9P/c1-4(11)9-5(2-10)7(13)8(14)6(12)3-18-19(15,16)17/h5-8,10,12-14H,2-3H2,1H3,(H,9,11)(H2,15,16,17)/t5-,6+,7+,8+/m0/s1.
What are the key properties of [(2R,3S,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexyl] dihydrogen phosphate?
[(2R,3S,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexyl] dihydrogen phosphate has a molecular weight of 303.20 g/mol, XLogP of -3.32, 8 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexyl] dihydrogen phosphate is sourced from PubChem (CID 504706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).