(3R,4S,5S,7R)-7-(hydroxymethyl)azepane-3,4,5-triol

C7H15NO4 — CID 122377218

IUPAC(3R,4S,5S,7R)-7-(hydroxymethyl)azepane-3,4,5-triol
SMILESOC[C@H]1C[C@H](O)[C@H](O)[C@H](O)CN1
InChIInChI=1S/C7H15NO4/c9-3-4-1-5(10)7(12)6(11)2-8-4/h4-12H,1-3H2/t4-,5+,6-,7+/m1/s1
InChIKeyWGSDAASCMXVWGE-UCROKIRRSA-N
MW177.20 g/mol
LogP-2.58
Rot. Bonds1

About (3R,4S,5S,7R)-7-(hydroxymethyl)azepane-3,4,5-triol

(3R,4S,5S,7R)-7-(hydroxymethyl)azepane-3,4,5-triol (PubChem CID 122377218) has the molecular formula C7H15NO4 and a molecular weight of 177.20 g/mol. Its IUPAC name is (3R,4S,5S,7R)-7-(hydroxymethyl)azepane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4S,5S,7R)-7-(hydroxymethyl)azepane-3,4,5-triol
PubChem CID122377218
Molecular FormulaC7H15NO4
Molecular Weight177.20 g/mol
Exact Mass177.10
IUPAC Name(3R,4S,5S,7R)-7-(hydroxymethyl)azepane-3,4,5-triol
SMILESOC[C@H]1C[C@H](O)[C@H](O)[C@H](O)CN1
InChIInChI=1S/C7H15NO4/c9-3-4-1-5(10)7(12)6(11)2-8-4/h4-12H,1-3H2/t4-,5+,6-,7+/m1/s1
InChIKeyWGSDAASCMXVWGE-UCROKIRRSA-N
XLogP-2.58
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 5-2.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(2r,3r,5s,6r)-2,6-Bis(hydroxymethyl)piperidine-3,4,5-triol
CID 159496
2,5-Imino-2,5,6-Trideoxy-D-Manno-Heptitol
CID 10374978
2,5-dideoxy-2,5-imino-dl-glycero-D-manno-heptitol
CID 13005892
(2R,3S,5S,6R)-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol
CID 6475030
(2R,3R,5R,6S)-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol
CID 6475029
Homomannojirimycin
CID 195553
(3s,4r,5r,6s)-Azepane-3,4,5,6-Tetrol
CID 10080697
(2R,3R,4R,5R)-2-[(1S)-1,2-dihydroxyethyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol
CID 10198040
(2R,3R,5S,6S)-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol
CID 6475028
(R)-2,6-Bis-hydroxymethyl-piperidine-3,4,5-triol
CID 44320078
(3R,4R,5S)-2,6-Bis-hydroxymethyl-piperidine-3,4,5-triol
CID 44337478
2,5-Dideoxy-2,5-Imino-Glycero-D-Manno-Heptitol
CID 44593001

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,7R)-7-(hydroxymethyl)azepane-3,4,5-triol?
The IUPAC name of (3R,4S,5S,7R)-7-(hydroxymethyl)azepane-3,4,5-triol (CID 122377218) is (3R,4S,5S,7R)-7-(hydroxymethyl)azepane-3,4,5-triol.
What is the SMILES notation for (3R,4S,5S,7R)-7-(hydroxymethyl)azepane-3,4,5-triol?
The canonical SMILES for (3R,4S,5S,7R)-7-(hydroxymethyl)azepane-3,4,5-triol is OC[C@H]1C[C@H](O)[C@H](O)[C@H](O)CN1.
What is the InChIKey of (3R,4S,5S,7R)-7-(hydroxymethyl)azepane-3,4,5-triol?
The InChIKey is WGSDAASCMXVWGE-UCROKIRRSA-N. The full InChI is InChI=1S/C7H15NO4/c9-3-4-1-5(10)7(12)6(11)2-8-4/h4-12H,1-3H2/t4-,5+,6-,7+/m1/s1.
What are the key properties of (3R,4S,5S,7R)-7-(hydroxymethyl)azepane-3,4,5-triol?
(3R,4S,5S,7R)-7-(hydroxymethyl)azepane-3,4,5-triol has a molecular weight of 177.20 g/mol, XLogP of -2.58, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,7R)-7-(hydroxymethyl)azepane-3,4,5-triol is sourced from PubChem (CID 122377218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).