4-amino-3,5,6-trihydroxyoxane-2-carbaldehyde

C6H11NO5 — CID 126510613

IUPAC4-amino-3,5,6-trihydroxyoxane-2-carbaldehyde
SMILESNC1C(O)C(O)OC(C=O)C1O
InChIInChI=1S/C6H11NO5/c7-3-4(9)2(1-8)12-6(11)5(3)10/h1-6,9-11H,7H2
InChIKeyUBUGLIHOZGJFQA-UHFFFAOYSA-N
MW177.16 g/mol
LogP-3.05
Rot. Bonds1

About 4-amino-3,5,6-trihydroxyoxane-2-carbaldehyde

4-amino-3,5,6-trihydroxyoxane-2-carbaldehyde (PubChem CID 126510613) has the molecular formula C6H11NO5 and a molecular weight of 177.16 g/mol. Its IUPAC name is 4-amino-3,5,6-trihydroxyoxane-2-carbaldehyde.

Molecular Properties

Compound Name4-amino-3,5,6-trihydroxyoxane-2-carbaldehyde
PubChem CID126510613
Molecular FormulaC6H11NO5
Molecular Weight177.16 g/mol
Exact Mass177.06
IUPAC Name4-amino-3,5,6-trihydroxyoxane-2-carbaldehyde
SMILESNC1C(O)C(O)OC(C=O)C1O
InChIInChI=1S/C6H11NO5/c7-3-4(9)2(1-8)12-6(11)5(3)10/h1-6,9-11H,7H2
InChIKeyUBUGLIHOZGJFQA-UHFFFAOYSA-N
XLogP-3.05
TPSA113.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 5-3.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-amino-3,5,6-trihydroxyoxane-2-carbaldehyde 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

(2S,3S,4S,5R,6R)-4-amino-3,5,6-trihydroxyoxane-2-carboxylic acid
CID 129099905
(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbaldehyde
CID 130946810
3,5-dihydroxy-4-(methylamino)oxolane-2-carbaldehyde;4,5-dihydroxy-3-(methylamino)oxolane-2-carbaldehyde;3,4,6-trihydroxy-5-(methylamino)oxane-2-carbaldehyde;3,5,6-trihydroxy-4-(methylamino)oxane-2-carbaldehyde;4,5,6-trihydroxy-3-(methylamino)oxane-2-carbaldehyde
CID 167712723
6-formyl-3,4,5-trihydroxyoxan-2-olate
CID 23360996
(2S,3R,4R,5S)-4,5-dihydroxy-3-prop-2-enoxyoxolane-2-carbaldehyde
CID 91133806
(3S,6R)-4-butoxy-3,5,6-trihydroxyoxane-2-carbaldehyde
CID 88954386
[(2R,3S,4S,5R,6R)-4-amino-3,5,6-trihydroxyoxan-2-yl]methyl dihydrogen phosphate
CID 10912218
(2S,3S,4S,5R,6S)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxane-2-carbaldehyde
CID 121231418
(2S,4S,5R,6S)-3-amino-4,5,6-trihydroxyoxane-2-carboxylic acid
CID 129100402
(2S,3R,5S)-4-[[(2R,4R,5S)-3-amino-5-[[(2R,4S,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3-hydroxy-5-(hydroxymethyl)oxolane-2-carbaldehyde
CID 89271415
(1S,2R,4S,5S)-3,6-diaminocyclohexane-1,2,4,5-tetrol
CID 130935032
(2S,3R,4R,5R)-3,4-dihydroxy-5-(2-hydroxyethyl)oxolane-2-carbaldehyde
CID 101027471

Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5,6-trihydroxyoxane-2-carbaldehyde?
The IUPAC name of 4-amino-3,5,6-trihydroxyoxane-2-carbaldehyde (CID 126510613) is 4-amino-3,5,6-trihydroxyoxane-2-carbaldehyde.
What is the SMILES notation for 4-amino-3,5,6-trihydroxyoxane-2-carbaldehyde?
The canonical SMILES for 4-amino-3,5,6-trihydroxyoxane-2-carbaldehyde is NC1C(O)C(O)OC(C=O)C1O.
What is the InChIKey of 4-amino-3,5,6-trihydroxyoxane-2-carbaldehyde?
The InChIKey is UBUGLIHOZGJFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO5/c7-3-4(9)2(1-8)12-6(11)5(3)10/h1-6,9-11H,7H2.
What are the key properties of 4-amino-3,5,6-trihydroxyoxane-2-carbaldehyde?
4-amino-3,5,6-trihydroxyoxane-2-carbaldehyde has a molecular weight of 177.16 g/mol, XLogP of -3.05, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,5,6-trihydroxyoxane-2-carbaldehyde is sourced from PubChem (CID 126510613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).