(2S,3R,4R,5S,6R)-6-amino-2-(hydroxymethyl)azepane-3,4,5-triol

C7H16N2O4 — CID 11469580

IUPAC(2S,3R,4R,5S,6R)-6-amino-2-(hydroxymethyl)azepane-3,4,5-triol
SMILESN[C@@H]1CN[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C7H16N2O4/c8-3-1-9-4(2-10)6(12)7(13)5(3)11/h3-7,9-13H,1-2,8H2/t3-,4+,5+,6-,7-/m1/s1
InChIKeyVHDYNRPSWUKGJN-VOQCIKJUSA-N
MW192.22 g/mol
LogP-3.64
Rot. Bonds1

About (2S,3R,4R,5S,6R)-6-amino-2-(hydroxymethyl)azepane-3,4,5-triol

(2S,3R,4R,5S,6R)-6-amino-2-(hydroxymethyl)azepane-3,4,5-triol (PubChem CID 11469580) has the molecular formula C7H16N2O4 and a molecular weight of 192.22 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-6-amino-2-(hydroxymethyl)azepane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-6-amino-2-(hydroxymethyl)azepane-3,4,5-triol
PubChem CID11469580
Molecular FormulaC7H16N2O4
Molecular Weight192.22 g/mol
Exact Mass192.11
IUPAC Name(2S,3R,4R,5S,6R)-6-amino-2-(hydroxymethyl)azepane-3,4,5-triol
SMILESN[C@@H]1CN[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C7H16N2O4/c8-3-1-9-4(2-10)6(12)7(13)5(3)11/h3-7,9-13H,1-2,8H2/t3-,4+,5+,6-,7-/m1/s1
InChIKeyVHDYNRPSWUKGJN-VOQCIKJUSA-N
XLogP-3.64
TPSA118.97 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500192.22
LogP ≤ 5-3.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

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2-(hydroxymethyl)piperidine-3,4,5-triol;tungsten
CID 140623793
(2R,3R,4R)-2-(hydroxymethyl)pyrrolidine-3,4-diol chloride
CID 51371170
5-amino-3-(hydroxymethyl)diazinan-4-ol
CID 71436773
(3S)-5-amino-2-methylpiperidine-3,4-diol
CID 59928049
(2R,3R,4R)-2-(hydroxymethyl)piperidine-3,4-diol;(2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 159507327
(3S,4R,5S)-3-amino-5-(hydroxymethyl)piperidin-4-ol
CID 101020792
4-amino-2-tetradecylpyrrolidin-3-ol
CID 75576772
(1S)-1-[(2R,3R,4S)-4-amino-3-hydroxypyrrolidin-2-yl]ethane-1,2-diol
CID 121227015
(1R,2S,3R,4R,6R)-4-amino-6-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 10397334
(2S,5R)-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol
CID 59918213
(2R,3R,4R,5S)-2-(deuteriooxymethyl)piperidine-3,4,5-triol
CID 59049885

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-6-amino-2-(hydroxymethyl)azepane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-6-amino-2-(hydroxymethyl)azepane-3,4,5-triol (CID 11469580) is (2S,3R,4R,5S,6R)-6-amino-2-(hydroxymethyl)azepane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-6-amino-2-(hydroxymethyl)azepane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-6-amino-2-(hydroxymethyl)azepane-3,4,5-triol is N[C@@H]1CN[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-6-amino-2-(hydroxymethyl)azepane-3,4,5-triol?
The InChIKey is VHDYNRPSWUKGJN-VOQCIKJUSA-N. The full InChI is InChI=1S/C7H16N2O4/c8-3-1-9-4(2-10)6(12)7(13)5(3)11/h3-7,9-13H,1-2,8H2/t3-,4+,5+,6-,7-/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-6-amino-2-(hydroxymethyl)azepane-3,4,5-triol?
(2S,3R,4R,5S,6R)-6-amino-2-(hydroxymethyl)azepane-3,4,5-triol has a molecular weight of 192.22 g/mol, XLogP of -3.64, 1 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-6-amino-2-(hydroxymethyl)azepane-3,4,5-triol is sourced from PubChem (CID 11469580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).