(3S,4R,5R,6S)-azepane-3,4,5,6-tetrol

C6H13NO4 — CID 10080697

IUPAC(3S,4R,5R,6S)-azepane-3,4,5,6-tetrol
SMILESO[C@H]1[C@H](O)[C@@H](O)CNC[C@@H]1O
InChIInChI=1S/C6H13NO4/c8-3-1-7-2-4(9)6(11)5(3)10/h3-11H,1-2H2/t3-,4-,5+,6+/m0/s1
InChIKeyMRFFNLOQLBWKPJ-UNTFVMJOSA-N
MW163.17 g/mol
LogP-2.97
Rot. Bonds

About (3S,4R,5R,6S)-azepane-3,4,5,6-tetrol

(3S,4R,5R,6S)-azepane-3,4,5,6-tetrol (PubChem CID 10080697) has the molecular formula C6H13NO4 and a molecular weight of 163.17 g/mol. Its IUPAC name is (3S,4R,5R,6S)-azepane-3,4,5,6-tetrol.

Molecular Properties

Compound Name(3S,4R,5R,6S)-azepane-3,4,5,6-tetrol
PubChem CID10080697
Molecular FormulaC6H13NO4
Molecular Weight163.17 g/mol
Exact Mass163.08
IUPAC Name(3S,4R,5R,6S)-azepane-3,4,5,6-tetrol
SMILESO[C@H]1[C@H](O)[C@@H](O)CNC[C@@H]1O
InChIInChI=1S/C6H13NO4/c8-3-1-7-2-4(9)6(11)5(3)10/h3-11H,1-2H2/t3-,4-,5+,6+/m0/s1
InChIKeyMRFFNLOQLBWKPJ-UNTFVMJOSA-N
XLogP-2.97
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.17
LogP ≤ 5-2.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,6S)-azepane-3,4,5,6-tetrol?
The IUPAC name of (3S,4R,5R,6S)-azepane-3,4,5,6-tetrol (CID 10080697) is (3S,4R,5R,6S)-azepane-3,4,5,6-tetrol.
What is the SMILES notation for (3S,4R,5R,6S)-azepane-3,4,5,6-tetrol?
The canonical SMILES for (3S,4R,5R,6S)-azepane-3,4,5,6-tetrol is O[C@H]1[C@H](O)[C@@H](O)CNC[C@@H]1O.
What is the InChIKey of (3S,4R,5R,6S)-azepane-3,4,5,6-tetrol?
The InChIKey is MRFFNLOQLBWKPJ-UNTFVMJOSA-N. The full InChI is InChI=1S/C6H13NO4/c8-3-1-7-2-4(9)6(11)5(3)10/h3-11H,1-2H2/t3-,4-,5+,6+/m0/s1.
What are the key properties of (3S,4R,5R,6S)-azepane-3,4,5,6-tetrol?
(3S,4R,5R,6S)-azepane-3,4,5,6-tetrol has a molecular weight of 163.17 g/mol, XLogP of -2.97, 0 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,6S)-azepane-3,4,5,6-tetrol is sourced from PubChem (CID 10080697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).