(2S,3R,4S,5R)-3-amino-2,4,5-trihydroxyhexanal

C6H13NO4 — CID 12895615

IUPAC(2S,3R,4S,5R)-3-amino-2,4,5-trihydroxyhexanal
SMILESC[C@@H](O)[C@@H](O)[C@@H](N)[C@H](O)C=O
InChIInChI=1S/C6H13NO4/c1-3(9)6(11)5(7)4(10)2-8/h2-6,9-11H,7H2,1H3/t3-,4-,5+,6-/m1/s1
InChIKeyDTSSDPFTHGBSDX-ARQDHWQXSA-N
MW163.17 g/mol
LogP-2.38
Rot. Bonds4

About (2S,3R,4S,5R)-3-amino-2,4,5-trihydroxyhexanal

(2S,3R,4S,5R)-3-amino-2,4,5-trihydroxyhexanal (PubChem CID 12895615) has the molecular formula C6H13NO4 and a molecular weight of 163.17 g/mol. Its IUPAC name is (2S,3R,4S,5R)-3-amino-2,4,5-trihydroxyhexanal.

Molecular Properties

Compound Name(2S,3R,4S,5R)-3-amino-2,4,5-trihydroxyhexanal
PubChem CID12895615
Molecular FormulaC6H13NO4
Molecular Weight163.17 g/mol
Exact Mass163.08
IUPAC Name(2S,3R,4S,5R)-3-amino-2,4,5-trihydroxyhexanal
SMILESC[C@@H](O)[C@@H](O)[C@@H](N)[C@H](O)C=O
InChIInChI=1S/C6H13NO4/c1-3(9)6(11)5(7)4(10)2-8/h2-6,9-11H,7H2,1H3/t3-,4-,5+,6-/m1/s1
InChIKeyDTSSDPFTHGBSDX-ARQDHWQXSA-N
XLogP-2.38
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.17
LogP ≤ 5-2.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-3-amino-2,4,5-trihydroxyhexanal?
The IUPAC name of (2S,3R,4S,5R)-3-amino-2,4,5-trihydroxyhexanal (CID 12895615) is (2S,3R,4S,5R)-3-amino-2,4,5-trihydroxyhexanal.
What is the SMILES notation for (2S,3R,4S,5R)-3-amino-2,4,5-trihydroxyhexanal?
The canonical SMILES for (2S,3R,4S,5R)-3-amino-2,4,5-trihydroxyhexanal is C[C@@H](O)[C@@H](O)[C@@H](N)[C@H](O)C=O.
What is the InChIKey of (2S,3R,4S,5R)-3-amino-2,4,5-trihydroxyhexanal?
The InChIKey is DTSSDPFTHGBSDX-ARQDHWQXSA-N. The full InChI is InChI=1S/C6H13NO4/c1-3(9)6(11)5(7)4(10)2-8/h2-6,9-11H,7H2,1H3/t3-,4-,5+,6-/m1/s1.
What are the key properties of (2S,3R,4S,5R)-3-amino-2,4,5-trihydroxyhexanal?
(2S,3R,4S,5R)-3-amino-2,4,5-trihydroxyhexanal has a molecular weight of 163.17 g/mol, XLogP of -2.38, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-3-amino-2,4,5-trihydroxyhexanal is sourced from PubChem (CID 12895615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).