azane;[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]boronic acid

C6H18BNO9 — CID 174376651

IUPACazane;[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]boronic acid
SMILESN.OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)OB(O)O
InChIInChI=1S/C6H15BO9.H3N/c8-1-2(9)3(10)4(11)5(12)6(13)16-7(14)15;/h2-6,8-15H,1H2;1H3/t2-,3-,4+,5+,6?;/m1./s1
InChIKeyCKOHZNSGFGVEQD-XXIBIAAKSA-N
MW259.02 g/mol
LogP-5.11
Rot. Bonds7

About azane;[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]boronic acid

azane;[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]boronic acid (PubChem CID 174376651) has the molecular formula C6H18BNO9 and a molecular weight of 259.02 g/mol. Its IUPAC name is azane;[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]boronic acid.

Molecular Properties

Compound Nameazane;[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]boronic acid
PubChem CID174376651
Molecular FormulaC6H18BNO9
Molecular Weight259.02 g/mol
Exact Mass259.11
IUPAC Nameazane;[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]boronic acid
SMILESN.OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)OB(O)O
InChIInChI=1S/C6H15BO9.H3N/c8-1-2(9)3(10)4(11)5(12)6(13)16-7(14)15;/h2-6,8-15H,1H2;1H3/t2-,3-,4+,5+,6?;/m1./s1
InChIKeyCKOHZNSGFGVEQD-XXIBIAAKSA-N
XLogP-5.11
TPSA206.07 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500259.02
LogP ≤ 5-5.11
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze azane;[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]boronic acid with MolForge

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Related Compounds

(2S,3S,4R,5R)-1-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]peroxyhexane-1,2,3,4,5,6-hexol
CID 87324588
(3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol
CID 87483282
(2R,3S,4R,5R)-1-methoxyhexane-1,2,3,4,5,6-hexol
CID 91131022
heptane-1,2,3,4,5,6,7-heptol;hydrochloride
CID 126649386
heptane-1,2,3,4,5,6,7-heptol;hydroiodide
CID 126649290
(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 135394797
(2R,5S)-hexane-1,2,3,4,5,6-hexol
CID 88909362
(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 87912891
[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] carbonate
CID 87374468
CID 87266813
CID 87266813
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;iron
CID 173421469
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;methane
CID 155195650

Frequently Asked Questions

What is the IUPAC name of azane;[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]boronic acid?
The IUPAC name of azane;[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]boronic acid (CID 174376651) is azane;[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]boronic acid.
What is the SMILES notation for azane;[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]boronic acid?
The canonical SMILES for azane;[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]boronic acid is N.OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)OB(O)O.
What is the InChIKey of azane;[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]boronic acid?
The InChIKey is CKOHZNSGFGVEQD-XXIBIAAKSA-N. The full InChI is InChI=1S/C6H15BO9.H3N/c8-1-2(9)3(10)4(11)5(12)6(13)16-7(14)15;/h2-6,8-15H,1H2;1H3/t2-,3-,4+,5+,6?;/m1./s1.
What are the key properties of azane;[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]boronic acid?
azane;[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]boronic acid has a molecular weight of 259.02 g/mol, XLogP of -5.11, 7 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for azane;[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]boronic acid is sourced from PubChem (CID 174376651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).