(3S,4R,5R,6S)-3,4,5,6-tetrahydro-2H-azepine-3,4,5,6-tetrol

C6H11NO4 — CID 56835758

IUPAC(3S,4R,5R,6S)-3,4,5,6-tetrahydro-2H-azepine-3,4,5,6-tetrol
SMILESO[C@H]1[C@H](O)[C@@H](O)CN=C[C@@H]1O
InChIInChI=1S/C6H11NO4/c8-3-1-7-2-4(9)6(11)5(3)10/h1,3-6,8-11H,2H2/t3-,4-,5+,6+/m0/s1
InChIKeyQTZYKQBALKWQDN-UNTFVMJOSA-N
MW161.16 g/mol
LogP-2.49
Rot. Bonds

About (3S,4R,5R,6S)-3,4,5,6-tetrahydro-2H-azepine-3,4,5,6-tetrol

(3S,4R,5R,6S)-3,4,5,6-tetrahydro-2H-azepine-3,4,5,6-tetrol (PubChem CID 56835758) has the molecular formula C6H11NO4 and a molecular weight of 161.16 g/mol. Its IUPAC name is (3S,4R,5R,6S)-3,4,5,6-tetrahydro-2H-azepine-3,4,5,6-tetrol.

Molecular Properties

Compound Name(3S,4R,5R,6S)-3,4,5,6-tetrahydro-2H-azepine-3,4,5,6-tetrol
PubChem CID56835758
Molecular FormulaC6H11NO4
Molecular Weight161.16 g/mol
Exact Mass161.07
IUPAC Name(3S,4R,5R,6S)-3,4,5,6-tetrahydro-2H-azepine-3,4,5,6-tetrol
SMILESO[C@H]1[C@H](O)[C@@H](O)CN=C[C@@H]1O
InChIInChI=1S/C6H11NO4/c8-3-1-7-2-4(9)6(11)5(3)10/h1,3-6,8-11H,2H2/t3-,4-,5+,6+/m0/s1
InChIKeyQTZYKQBALKWQDN-UNTFVMJOSA-N
XLogP-2.49
TPSA93.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 5-2.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3S,4R,5R,6S)-3,4,5,6-tetrahydro-2H-azepine-3,4,5,6-tetrol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,4S,5S)-2-(hydroxymethyl)-2,3,4,5-tetrahydropyridine-3,4,5-triol
CID 447651
2-(Hydroxymethyl)-2,3,4,5-tetrahydropyridine-3,4,5-triol
CID 67042248
2,3,4,5-Tetrahydropyridine-3,4,5-triol
CID 68621538
5-(2,4,5-Trihydroxypentylideneamino)pentane-1,2,4-triol
CID 87308280
(2R,3R,4R,5S)-2-methyl-2,3,4,5-tetrahydropyridine-3,4,5-triol
CID 11019001
3,4,5,6-tetrahydro-2H-azepine-3,4,5,6-tetrol
CID 76416763
(2R,3S,4S,5R)-2-methyl-2,3,4,5-tetrahydropyridine-3,4,5-triol
CID 102427627
(3R,4S,5S)-2,3,4,5-tetrahydropyridine-3,4,5-triol
CID 133621085
(3R,4S,5R)-2,3,4,5-tetrahydropyridine-3,4,5-triol
CID 133621999

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,6S)-3,4,5,6-tetrahydro-2H-azepine-3,4,5,6-tetrol?
The IUPAC name of (3S,4R,5R,6S)-3,4,5,6-tetrahydro-2H-azepine-3,4,5,6-tetrol (CID 56835758) is (3S,4R,5R,6S)-3,4,5,6-tetrahydro-2H-azepine-3,4,5,6-tetrol.
What is the SMILES notation for (3S,4R,5R,6S)-3,4,5,6-tetrahydro-2H-azepine-3,4,5,6-tetrol?
The canonical SMILES for (3S,4R,5R,6S)-3,4,5,6-tetrahydro-2H-azepine-3,4,5,6-tetrol is O[C@H]1[C@H](O)[C@@H](O)CN=C[C@@H]1O.
What is the InChIKey of (3S,4R,5R,6S)-3,4,5,6-tetrahydro-2H-azepine-3,4,5,6-tetrol?
The InChIKey is QTZYKQBALKWQDN-UNTFVMJOSA-N. The full InChI is InChI=1S/C6H11NO4/c8-3-1-7-2-4(9)6(11)5(3)10/h1,3-6,8-11H,2H2/t3-,4-,5+,6+/m0/s1.
What are the key properties of (3S,4R,5R,6S)-3,4,5,6-tetrahydro-2H-azepine-3,4,5,6-tetrol?
(3S,4R,5R,6S)-3,4,5,6-tetrahydro-2H-azepine-3,4,5,6-tetrol has a molecular weight of 161.16 g/mol, XLogP of -2.49, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,6S)-3,4,5,6-tetrahydro-2H-azepine-3,4,5,6-tetrol is sourced from PubChem (CID 56835758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).