3-amino-6-(hydroxymethyl)oxepane-4,5-diol

C7H15NO4 — CID 146664053

IUPAC3-amino-6-(hydroxymethyl)oxepane-4,5-diol
SMILESNC1COCC(CO)C(O)C1O
InChIInChI=1S/C7H15NO4/c8-5-3-12-2-4(1-9)6(10)7(5)11/h4-7,9-11H,1-3,8H2
InChIKeyVPPNWYZRLDYUJE-UHFFFAOYSA-N
MW177.20 g/mol
LogP-2.33
Rot. Bonds1

About 3-amino-6-(hydroxymethyl)oxepane-4,5-diol

3-amino-6-(hydroxymethyl)oxepane-4,5-diol (PubChem CID 146664053) has the molecular formula C7H15NO4 and a molecular weight of 177.20 g/mol. Its IUPAC name is 3-amino-6-(hydroxymethyl)oxepane-4,5-diol.

Molecular Properties

Compound Name3-amino-6-(hydroxymethyl)oxepane-4,5-diol
PubChem CID146664053
Molecular FormulaC7H15NO4
Molecular Weight177.20 g/mol
Exact Mass177.10
IUPAC Name3-amino-6-(hydroxymethyl)oxepane-4,5-diol
SMILESNC1COCC(CO)C(O)C1O
InChIInChI=1S/C7H15NO4/c8-5-3-12-2-4(1-9)6(10)7(5)11/h4-7,9-11H,1-3,8H2
InChIKeyVPPNWYZRLDYUJE-UHFFFAOYSA-N
XLogP-2.33
TPSA95.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 5-2.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(hydroxymethyl)oxepane-4,5-diol?
The IUPAC name of 3-amino-6-(hydroxymethyl)oxepane-4,5-diol (CID 146664053) is 3-amino-6-(hydroxymethyl)oxepane-4,5-diol.
What is the SMILES notation for 3-amino-6-(hydroxymethyl)oxepane-4,5-diol?
The canonical SMILES for 3-amino-6-(hydroxymethyl)oxepane-4,5-diol is NC1COCC(CO)C(O)C1O.
What is the InChIKey of 3-amino-6-(hydroxymethyl)oxepane-4,5-diol?
The InChIKey is VPPNWYZRLDYUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO4/c8-5-3-12-2-4(1-9)6(10)7(5)11/h4-7,9-11H,1-3,8H2.
What are the key properties of 3-amino-6-(hydroxymethyl)oxepane-4,5-diol?
3-amino-6-(hydroxymethyl)oxepane-4,5-diol has a molecular weight of 177.20 g/mol, XLogP of -2.33, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(hydroxymethyl)oxepane-4,5-diol is sourced from PubChem (CID 146664053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).