3,6-diaminooxy-2,4,5-trihydroxyhexanoic acid

C6H14N2O7 — CID 87229005

IUPAC3,6-diaminooxy-2,4,5-trihydroxyhexanoic acid
SMILESNOCC(O)C(O)C(ON)C(O)C(=O)O
InChIInChI=1S/C6H14N2O7/c7-14-1-2(9)3(10)5(15-8)4(11)6(12)13/h2-5,9-11H,1,7-8H2,(H,12,13)
InChIKeyMPOWDVNBEDIPTR-UHFFFAOYSA-N
MW226.18 g/mol
LogP-3.70
Rot. Bonds7

About 3,6-diaminooxy-2,4,5-trihydroxyhexanoic acid

3,6-diaminooxy-2,4,5-trihydroxyhexanoic acid (PubChem CID 87229005) has the molecular formula C6H14N2O7 and a molecular weight of 226.18 g/mol. Its IUPAC name is 3,6-diaminooxy-2,4,5-trihydroxyhexanoic acid.

Molecular Properties

Compound Name3,6-diaminooxy-2,4,5-trihydroxyhexanoic acid
PubChem CID87229005
Molecular FormulaC6H14N2O7
Molecular Weight226.18 g/mol
Exact Mass226.08
IUPAC Name3,6-diaminooxy-2,4,5-trihydroxyhexanoic acid
SMILESNOCC(O)C(O)C(ON)C(O)C(=O)O
InChIInChI=1S/C6H14N2O7/c7-14-1-2(9)3(10)5(15-8)4(11)6(12)13/h2-5,9-11H,1,7-8H2,(H,12,13)
InChIKeyMPOWDVNBEDIPTR-UHFFFAOYSA-N
XLogP-3.70
TPSA168.49 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500226.18
LogP ≤ 5-3.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5R)-1,6-diaminooxyhexane-2,3,4,5-tetrol
CID 89395567
(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyhexanoic acid
CID 88618861
(2R)-2-aminooxy-2-hydroxyacetic acid
CID 90135688
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]hexanoic acid
CID 57190558
2,3,4-trihydroxy-5-phosphonooxypentanoic acid
CID 3283969
(2S,3R,4S)-5-amino-2,3,4-trihydroxypentanoic acid
CID 135189043
(2R,3S,4R,5R)-6-(2-amino-2-methylpropanoyl)oxy-2,3,4,5-tetrahydroxyhexanoic acid
CID 87553257
(2S,3R,4S,5S)-6-[2-(dimethylamino)acetyl]oxy-2,3,4,5-tetrahydroxyhexanoic acid
CID 71751459
(2R,3R)-4-aminooxy-2,3-dihydroxy-4-oxobutanoic acid
CID 89355402
(2R,3S,4S,5R)-2,4-dihydroxy-3,5,6-trimethoxyhexanoic acid
CID 25209635
GLUCONIC ACID 6-(DIHYDROGEN PHOSPHATE), BARIUM SALT
CID 126960458
(2S,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 6857454

Frequently Asked Questions

What is the IUPAC name of 3,6-diaminooxy-2,4,5-trihydroxyhexanoic acid?
The IUPAC name of 3,6-diaminooxy-2,4,5-trihydroxyhexanoic acid (CID 87229005) is 3,6-diaminooxy-2,4,5-trihydroxyhexanoic acid.
What is the SMILES notation for 3,6-diaminooxy-2,4,5-trihydroxyhexanoic acid?
The canonical SMILES for 3,6-diaminooxy-2,4,5-trihydroxyhexanoic acid is NOCC(O)C(O)C(ON)C(O)C(=O)O.
What is the InChIKey of 3,6-diaminooxy-2,4,5-trihydroxyhexanoic acid?
The InChIKey is MPOWDVNBEDIPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O7/c7-14-1-2(9)3(10)5(15-8)4(11)6(12)13/h2-5,9-11H,1,7-8H2,(H,12,13).
What are the key properties of 3,6-diaminooxy-2,4,5-trihydroxyhexanoic acid?
3,6-diaminooxy-2,4,5-trihydroxyhexanoic acid has a molecular weight of 226.18 g/mol, XLogP of -3.70, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diaminooxy-2,4,5-trihydroxyhexanoic acid is sourced from PubChem (CID 87229005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).