[(2S,3R)-2-acetamido-3-hydroxyhexyl] dihydrogen phosphate

C8H18NO6P — CID 71604350

IUPAC[(2S,3R)-2-acetamido-3-hydroxyhexyl] dihydrogen phosphate
SMILESCCC[C@@H](O)[C@H](COP(=O)(O)O)NC(C)=O
InChIInChI=1S/C8H18NO6P/c1-3-4-8(11)7(9-6(2)10)5-15-16(12,13)14/h7-8,11H,3-5H2,1-2H3,(H,9,10)(H2,12,13,14)/t7-,8+/m0/s1
InChIKeyCYWXAUCYZRTDTI-JGVFFNPUSA-N
MW255.21 g/mol
LogP-0.24
Rot. Bonds7

About [(2S,3R)-2-acetamido-3-hydroxyhexyl] dihydrogen phosphate

[(2S,3R)-2-acetamido-3-hydroxyhexyl] dihydrogen phosphate (PubChem CID 71604350) has the molecular formula C8H18NO6P and a molecular weight of 255.21 g/mol. Its IUPAC name is [(2S,3R)-2-acetamido-3-hydroxyhexyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S,3R)-2-acetamido-3-hydroxyhexyl] dihydrogen phosphate
PubChem CID71604350
Molecular FormulaC8H18NO6P
Molecular Weight255.21 g/mol
Exact Mass255.09
IUPAC Name[(2S,3R)-2-acetamido-3-hydroxyhexyl] dihydrogen phosphate
SMILESCCC[C@@H](O)[C@H](COP(=O)(O)O)NC(C)=O
InChIInChI=1S/C8H18NO6P/c1-3-4-8(11)7(9-6(2)10)5-15-16(12,13)14/h7-8,11H,3-5H2,1-2H3,(H,9,10)(H2,12,13,14)/t7-,8+/m0/s1
InChIKeyCYWXAUCYZRTDTI-JGVFFNPUSA-N
XLogP-0.24
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.21
LogP ≤ 5-0.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-acetamido-3-hydroxyhexyl] dihydrogen phosphate?
The IUPAC name of [(2S,3R)-2-acetamido-3-hydroxyhexyl] dihydrogen phosphate (CID 71604350) is [(2S,3R)-2-acetamido-3-hydroxyhexyl] dihydrogen phosphate.
What is the SMILES notation for [(2S,3R)-2-acetamido-3-hydroxyhexyl] dihydrogen phosphate?
The canonical SMILES for [(2S,3R)-2-acetamido-3-hydroxyhexyl] dihydrogen phosphate is CCC[C@@H](O)[C@H](COP(=O)(O)O)NC(C)=O.
What is the InChIKey of [(2S,3R)-2-acetamido-3-hydroxyhexyl] dihydrogen phosphate?
The InChIKey is CYWXAUCYZRTDTI-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H18NO6P/c1-3-4-8(11)7(9-6(2)10)5-15-16(12,13)14/h7-8,11H,3-5H2,1-2H3,(H,9,10)(H2,12,13,14)/t7-,8+/m0/s1.
What are the key properties of [(2S,3R)-2-acetamido-3-hydroxyhexyl] dihydrogen phosphate?
[(2S,3R)-2-acetamido-3-hydroxyhexyl] dihydrogen phosphate has a molecular weight of 255.21 g/mol, XLogP of -0.24, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-acetamido-3-hydroxyhexyl] dihydrogen phosphate is sourced from PubChem (CID 71604350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).