(2S,5R)-1-amino-2,5,6-trihydroxyhexane-3,4-dione

C6H11NO5 — CID 57010806

IUPAC(2S,5R)-1-amino-2,5,6-trihydroxyhexane-3,4-dione
SMILESNC[C@H](O)C(=O)C(=O)[C@H](O)CO
InChIInChI=1S/C6H11NO5/c7-1-3(9)5(11)6(12)4(10)2-8/h3-4,8-10H,1-2,7H2/t3-,4+/m0/s1
InChIKeySXDGEYSSOOJPJH-IUYQGCFVSA-N
MW177.16 g/mol
LogP-3.20
Rot. Bonds5

About (2S,5R)-1-amino-2,5,6-trihydroxyhexane-3,4-dione

(2S,5R)-1-amino-2,5,6-trihydroxyhexane-3,4-dione (PubChem CID 57010806) has the molecular formula C6H11NO5 and a molecular weight of 177.16 g/mol. Its IUPAC name is (2S,5R)-1-amino-2,5,6-trihydroxyhexane-3,4-dione.

Molecular Properties

Compound Name(2S,5R)-1-amino-2,5,6-trihydroxyhexane-3,4-dione
PubChem CID57010806
Molecular FormulaC6H11NO5
Molecular Weight177.16 g/mol
Exact Mass177.06
IUPAC Name(2S,5R)-1-amino-2,5,6-trihydroxyhexane-3,4-dione
SMILESNC[C@H](O)C(=O)C(=O)[C@H](O)CO
InChIInChI=1S/C6H11NO5/c7-1-3(9)5(11)6(12)4(10)2-8/h3-4,8-10H,1-2,7H2/t3-,4+/m0/s1
InChIKeySXDGEYSSOOJPJH-IUYQGCFVSA-N
XLogP-3.20
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 5-3.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-amino-2,5,6-trihydroxyhexane-3,4-dione?
The IUPAC name of (2S,5R)-1-amino-2,5,6-trihydroxyhexane-3,4-dione (CID 57010806) is (2S,5R)-1-amino-2,5,6-trihydroxyhexane-3,4-dione.
What is the SMILES notation for (2S,5R)-1-amino-2,5,6-trihydroxyhexane-3,4-dione?
The canonical SMILES for (2S,5R)-1-amino-2,5,6-trihydroxyhexane-3,4-dione is NC[C@H](O)C(=O)C(=O)[C@H](O)CO.
What is the InChIKey of (2S,5R)-1-amino-2,5,6-trihydroxyhexane-3,4-dione?
The InChIKey is SXDGEYSSOOJPJH-IUYQGCFVSA-N. The full InChI is InChI=1S/C6H11NO5/c7-1-3(9)5(11)6(12)4(10)2-8/h3-4,8-10H,1-2,7H2/t3-,4+/m0/s1.
What are the key properties of (2S,5R)-1-amino-2,5,6-trihydroxyhexane-3,4-dione?
(2S,5R)-1-amino-2,5,6-trihydroxyhexane-3,4-dione has a molecular weight of 177.16 g/mol, XLogP of -3.20, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-amino-2,5,6-trihydroxyhexane-3,4-dione is sourced from PubChem (CID 57010806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).