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

C10H22NO9P — CID 504715

IUPAC[(2R,3S,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexyl] ethyl hydrogen phosphate
SMILESCCOP(=O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](CO)NC(C)=O
InChIInChI=1S/C10H22NO9P/c1-3-19-21(17,18)20-5-8(14)10(16)9(15)7(4-12)11-6(2)13/h7-10,12,14-16H,3-5H2,1-2H3,(H,11,13)(H,17,18)/t7-,8+,9+,10+/m0/s1
InChIKeyIAGJSGNBVWXUAY-SGIHWFKDSA-N
MW331.26 g/mol
LogP-2.28
Rot. Bonds10

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

[(2R,3S,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexyl] ethyl hydrogen phosphate (PubChem CID 504715) has the molecular formula C10H22NO9P and a molecular weight of 331.26 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexyl] ethyl hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexyl] ethyl hydrogen phosphate
PubChem CID504715
Molecular FormulaC10H22NO9P
Molecular Weight331.26 g/mol
Exact Mass331.10
IUPAC Name[(2R,3S,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexyl] ethyl hydrogen phosphate
SMILESCCOP(=O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](CO)NC(C)=O
InChIInChI=1S/C10H22NO9P/c1-3-19-21(17,18)20-5-8(14)10(16)9(15)7(4-12)11-6(2)13/h7-10,12,14-16H,3-5H2,1-2H3,(H,11,13)(H,17,18)/t7-,8+,9+,10+/m0/s1
InChIKeyIAGJSGNBVWXUAY-SGIHWFKDSA-N
XLogP-2.28
TPSA165.78 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.26
LogP ≤ 5-2.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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] ethyl hydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexyl] ethyl hydrogen phosphate (CID 504715) is [(2R,3S,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexyl] ethyl hydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexyl] ethyl hydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexyl] ethyl hydrogen phosphate is CCOP(=O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](CO)NC(C)=O.
What is the InChIKey of [(2R,3S,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexyl] ethyl hydrogen phosphate?
The InChIKey is IAGJSGNBVWXUAY-SGIHWFKDSA-N. The full InChI is InChI=1S/C10H22NO9P/c1-3-19-21(17,18)20-5-8(14)10(16)9(15)7(4-12)11-6(2)13/h7-10,12,14-16H,3-5H2,1-2H3,(H,11,13)(H,17,18)/t7-,8+,9+,10+/m0/s1.
What are the key properties of [(2R,3S,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexyl] ethyl hydrogen phosphate?
[(2R,3S,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexyl] ethyl hydrogen phosphate has a molecular weight of 331.26 g/mol, XLogP of -2.28, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexyl] ethyl hydrogen phosphate is sourced from PubChem (CID 504715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).