[(3R,4R,5S)-3,4,5-trihydroxy-6-(phenylmethoxyamino)hexyl]phosphonic acid

C13H22NO7P — CID 142727369

IUPAC[(3R,4R,5S)-3,4,5-trihydroxy-6-(phenylmethoxyamino)hexyl]phosphonic acid
SMILESO=P(O)(O)CC[C@@H](O)[C@@H](O)[C@@H](O)CNOCc1ccccc1
InChIInChI=1S/C13H22NO7P/c15-11(6-7-22(18,19)20)13(17)12(16)8-14-21-9-10-4-2-1-3-5-10/h1-5,11-17H,6-9H2,(H2,18,19,20)/t11-,12+,13-/m1/s1
InChIKeyFEDLYAORGIYMPF-FRRDWIJNSA-N
MW335.29 g/mol
LogP-0.64
Rot. Bonds10

About [(3R,4R,5S)-3,4,5-trihydroxy-6-(phenylmethoxyamino)hexyl]phosphonic acid

[(3R,4R,5S)-3,4,5-trihydroxy-6-(phenylmethoxyamino)hexyl]phosphonic acid (PubChem CID 142727369) has the molecular formula C13H22NO7P and a molecular weight of 335.29 g/mol. Its IUPAC name is [(3R,4R,5S)-3,4,5-trihydroxy-6-(phenylmethoxyamino)hexyl]phosphonic acid.

Molecular Properties

Compound Name[(3R,4R,5S)-3,4,5-trihydroxy-6-(phenylmethoxyamino)hexyl]phosphonic acid
PubChem CID142727369
Molecular FormulaC13H22NO7P
Molecular Weight335.29 g/mol
Exact Mass335.11
IUPAC Name[(3R,4R,5S)-3,4,5-trihydroxy-6-(phenylmethoxyamino)hexyl]phosphonic acid
SMILESO=P(O)(O)CC[C@@H](O)[C@@H](O)[C@@H](O)CNOCc1ccccc1
InChIInChI=1S/C13H22NO7P/c15-11(6-7-22(18,19)20)13(17)12(16)8-14-21-9-10-4-2-1-3-5-10/h1-5,11-17H,6-9H2,(H2,18,19,20)/t11-,12+,13-/m1/s1
InChIKeyFEDLYAORGIYMPF-FRRDWIJNSA-N
XLogP-0.64
TPSA139.48 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.29
LogP ≤ 5-0.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethoxy-[(3R,4R,5S)-3,4,5-trihydroxy-6-(phenylmethoxyamino)hexyl]phosphinic acid
CID 118433499
3,3-dimethyl-1-(phenylmethoxyamino)butan-2-ol
CID 130501755
2-methyl-3-(phenylmethoxyamino)propanoic acid
CID 21019710
1-(4-fluorophenyl)-2-(phenylmethoxyamino)ethanol
CID 64974573
2,2-difluoro-N-phenylmethoxyethanamine
CID 64974244
phenylmethoxymethylbenzene;phosphoric acid
CID 141118417
N-(3,3-difluoro-2-hydroxypropyl)-2-phenylmethoxyacetamide
CID 103770216
ethyl (2S,3S)-3-methyl-2-(methylamino)-4-(phenylmethoxyamino)butanoate
CID 91500277
(2R,3R,4R,5R)-1,6-bis(phenylmethoxy)hexane-2,3,4,5-tetrol
CID 10713667
1-phenylmethoxyethylphosphonic acid
CID 174787824
4-(phenylmethoxyamino)butanoic acid;hydrochloride
CID 139029466
[4-methyl-3-[(phenylmethoxyamino)methyl]pentyl] benzoate
CID 175121795

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S)-3,4,5-trihydroxy-6-(phenylmethoxyamino)hexyl]phosphonic acid?
The IUPAC name of [(3R,4R,5S)-3,4,5-trihydroxy-6-(phenylmethoxyamino)hexyl]phosphonic acid (CID 142727369) is [(3R,4R,5S)-3,4,5-trihydroxy-6-(phenylmethoxyamino)hexyl]phosphonic acid.
What is the SMILES notation for [(3R,4R,5S)-3,4,5-trihydroxy-6-(phenylmethoxyamino)hexyl]phosphonic acid?
The canonical SMILES for [(3R,4R,5S)-3,4,5-trihydroxy-6-(phenylmethoxyamino)hexyl]phosphonic acid is O=P(O)(O)CC[C@@H](O)[C@@H](O)[C@@H](O)CNOCc1ccccc1.
What is the InChIKey of [(3R,4R,5S)-3,4,5-trihydroxy-6-(phenylmethoxyamino)hexyl]phosphonic acid?
The InChIKey is FEDLYAORGIYMPF-FRRDWIJNSA-N. The full InChI is InChI=1S/C13H22NO7P/c15-11(6-7-22(18,19)20)13(17)12(16)8-14-21-9-10-4-2-1-3-5-10/h1-5,11-17H,6-9H2,(H2,18,19,20)/t11-,12+,13-/m1/s1.
What are the key properties of [(3R,4R,5S)-3,4,5-trihydroxy-6-(phenylmethoxyamino)hexyl]phosphonic acid?
[(3R,4R,5S)-3,4,5-trihydroxy-6-(phenylmethoxyamino)hexyl]phosphonic acid has a molecular weight of 335.29 g/mol, XLogP of -0.64, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S)-3,4,5-trihydroxy-6-(phenylmethoxyamino)hexyl]phosphonic acid is sourced from PubChem (CID 142727369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).