[(2R,3S,4R,5S)-2,3,4,6-tetrahydroxy-5-(pentanoylamino)hexyl] dihydrogen phosphate

C11H24NO9P — CID 504709

IUPAC[(2R,3S,4R,5S)-2,3,4,6-tetrahydroxy-5-(pentanoylamino)hexyl] dihydrogen phosphate
SMILESCCCCC(=O)N[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIInChI=1S/C11H24NO9P/c1-2-3-4-9(15)12-7(5-13)10(16)11(17)8(14)6-21-22(18,19)20/h7-8,10-11,13-14,16-17H,2-6H2,1H3,(H,12,15)(H2,18,19,20)/t7-,8+,10+,11+/m0/s1
InChIKeyLDWLZNNKZUCFGF-SCVMZPAESA-N
MW345.29 g/mol
LogP-2.15
Rot. Bonds11

About [(2R,3S,4R,5S)-2,3,4,6-tetrahydroxy-5-(pentanoylamino)hexyl] dihydrogen phosphate

[(2R,3S,4R,5S)-2,3,4,6-tetrahydroxy-5-(pentanoylamino)hexyl] dihydrogen phosphate (PubChem CID 504709) has the molecular formula C11H24NO9P and a molecular weight of 345.29 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-2,3,4,6-tetrahydroxy-5-(pentanoylamino)hexyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-2,3,4,6-tetrahydroxy-5-(pentanoylamino)hexyl] dihydrogen phosphate
PubChem CID504709
Molecular FormulaC11H24NO9P
Molecular Weight345.29 g/mol
Exact Mass345.12
IUPAC Name[(2R,3S,4R,5S)-2,3,4,6-tetrahydroxy-5-(pentanoylamino)hexyl] dihydrogen phosphate
SMILESCCCCC(=O)N[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIInChI=1S/C11H24NO9P/c1-2-3-4-9(15)12-7(5-13)10(16)11(17)8(14)6-21-22(18,19)20/h7-8,10-11,13-14,16-17H,2-6H2,1H3,(H,12,15)(H2,18,19,20)/t7-,8+,10+,11+/m0/s1
InChIKeyLDWLZNNKZUCFGF-SCVMZPAESA-N
XLogP-2.15
TPSA176.78 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.29
LogP ≤ 5-2.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R)-2-(hexacosanoylamino)-3-hydroxytetradecyl] dihydrogen phosphate
CID 134737725
[3-hydroxy-2-(tetracosanoylamino)octadecyl] dihydrogen phosphate
CID 139035392
[(2S,3R)-3-hydroxy-2-(tetracosanoylamino)nonadecyl] dihydrogen phosphate
CID 134748252
[(2S,3R)-3-hydroxy-2-[[(E)-tetracos-15-enoyl]amino]octadecyl] dihydrogen phosphate
CID 134783979
[(2S,3R)-3-hydroxy-2-[[(E)-tetracos-15-enoyl]amino]nonadecyl] dihydrogen phosphate
CID 134728810
N-(1,3,4-trihydroxyoctacosan-2-yl)pentadecanamide
CID 138204379
N-[(2S,4R)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanamide
CID 171405913
N-(1,3,4-trihydroxyheptacosan-2-yl)pentadecanamide
CID 138178786
N-[(2S,3S,4S)-1,3,4-trihydroxyoctadecan-2-yl]hexadecanamide
CID 10626601
N-(1,3,4-trihydroxytetracosan-2-yl)pentatriacontanamide
CID 138121774
N-(1,3,4-trihydroxypentacosan-2-yl)tetracosanamide
CID 138192562
N-(1,3,4-trihydroxyhexadecan-2-yl)tritriacontanamide
CID 138120937

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-2,3,4,6-tetrahydroxy-5-(pentanoylamino)hexyl] dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5S)-2,3,4,6-tetrahydroxy-5-(pentanoylamino)hexyl] dihydrogen phosphate (CID 504709) is [(2R,3S,4R,5S)-2,3,4,6-tetrahydroxy-5-(pentanoylamino)hexyl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5S)-2,3,4,6-tetrahydroxy-5-(pentanoylamino)hexyl] dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5S)-2,3,4,6-tetrahydroxy-5-(pentanoylamino)hexyl] dihydrogen phosphate is CCCCC(=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)-2,3,4,6-tetrahydroxy-5-(pentanoylamino)hexyl] dihydrogen phosphate?
The InChIKey is LDWLZNNKZUCFGF-SCVMZPAESA-N. The full InChI is InChI=1S/C11H24NO9P/c1-2-3-4-9(15)12-7(5-13)10(16)11(17)8(14)6-21-22(18,19)20/h7-8,10-11,13-14,16-17H,2-6H2,1H3,(H,12,15)(H2,18,19,20)/t7-,8+,10+,11+/m0/s1.
What are the key properties of [(2R,3S,4R,5S)-2,3,4,6-tetrahydroxy-5-(pentanoylamino)hexyl] dihydrogen phosphate?
[(2R,3S,4R,5S)-2,3,4,6-tetrahydroxy-5-(pentanoylamino)hexyl] dihydrogen phosphate has a molecular weight of 345.29 g/mol, XLogP of -2.15, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-2,3,4,6-tetrahydroxy-5-(pentanoylamino)hexyl] dihydrogen phosphate is sourced from PubChem (CID 504709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).