(3R,4S,5R,6R)-6-(hydroxymethyl)azepane-3,4,5-triol;hydrochloride

C7H16ClNO4 — CID 56949706

IUPAC(3R,4S,5R,6R)-6-(hydroxymethyl)azepane-3,4,5-triol;hydrochloride
SMILESCl.OC[C@H]1CNC[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C7H15NO4.ClH/c9-3-4-1-8-2-5(10)7(12)6(4)11;/h4-12H,1-3H2;1H/t4-,5-,6-,7-;/m1./s1
InChIKeyJGGIEGNUHYBCIJ-QKVQOOBNSA-N
MW213.66 g/mol
LogP-2.30
Rot. Bonds1

About (3R,4S,5R,6R)-6-(hydroxymethyl)azepane-3,4,5-triol;hydrochloride

(3R,4S,5R,6R)-6-(hydroxymethyl)azepane-3,4,5-triol;hydrochloride (PubChem CID 56949706) has the molecular formula C7H16ClNO4 and a molecular weight of 213.66 g/mol. Its IUPAC name is (3R,4S,5R,6R)-6-(hydroxymethyl)azepane-3,4,5-triol;hydrochloride.

Molecular Properties

Compound Name(3R,4S,5R,6R)-6-(hydroxymethyl)azepane-3,4,5-triol;hydrochloride
PubChem CID56949706
Molecular FormulaC7H16ClNO4
Molecular Weight213.66 g/mol
Exact Mass213.08
IUPAC Name(3R,4S,5R,6R)-6-(hydroxymethyl)azepane-3,4,5-triol;hydrochloride
SMILESCl.OC[C@H]1CNC[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C7H15NO4.ClH/c9-3-4-1-8-2-5(10)7(12)6(4)11;/h4-12H,1-3H2;1H/t4-,5-,6-,7-;/m1./s1
InChIKeyJGGIEGNUHYBCIJ-QKVQOOBNSA-N
XLogP-2.30
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.66
LogP ≤ 5-2.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-6-(hydroxymethyl)azepane-3,4,5-triol;hydrochloride?
The IUPAC name of (3R,4S,5R,6R)-6-(hydroxymethyl)azepane-3,4,5-triol;hydrochloride (CID 56949706) is (3R,4S,5R,6R)-6-(hydroxymethyl)azepane-3,4,5-triol;hydrochloride.
What is the SMILES notation for (3R,4S,5R,6R)-6-(hydroxymethyl)azepane-3,4,5-triol;hydrochloride?
The canonical SMILES for (3R,4S,5R,6R)-6-(hydroxymethyl)azepane-3,4,5-triol;hydrochloride is Cl.OC[C@H]1CNC[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3R,4S,5R,6R)-6-(hydroxymethyl)azepane-3,4,5-triol;hydrochloride?
The InChIKey is JGGIEGNUHYBCIJ-QKVQOOBNSA-N. The full InChI is InChI=1S/C7H15NO4.ClH/c9-3-4-1-8-2-5(10)7(12)6(4)11;/h4-12H,1-3H2;1H/t4-,5-,6-,7-;/m1./s1.
What are the key properties of (3R,4S,5R,6R)-6-(hydroxymethyl)azepane-3,4,5-triol;hydrochloride?
(3R,4S,5R,6R)-6-(hydroxymethyl)azepane-3,4,5-triol;hydrochloride has a molecular weight of 213.66 g/mol, XLogP of -2.30, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-6-(hydroxymethyl)azepane-3,4,5-triol;hydrochloride is sourced from PubChem (CID 56949706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).