(2S,4R,5R)-2,4,5,6-tetrahydroxy-1-(hydroxyamino)hexan-3-one

C6H13NO6 — CID 54075465

IUPAC(2S,4R,5R)-2,4,5,6-tetrahydroxy-1-(hydroxyamino)hexan-3-one
SMILESO=C([C@@H](O)CNO)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H13NO6/c8-2-4(10)6(12)5(11)3(9)1-7-13/h3-4,6-10,12-13H,1-2H2/t3-,4+,6+/m0/s1
InChIKeyMJJCBASJUZNHNM-MRKVFDINSA-N
MW195.17 g/mol
LogP-3.39
Rot. Bonds6

About (2S,4R,5R)-2,4,5,6-tetrahydroxy-1-(hydroxyamino)hexan-3-one

(2S,4R,5R)-2,4,5,6-tetrahydroxy-1-(hydroxyamino)hexan-3-one (PubChem CID 54075465) has the molecular formula C6H13NO6 and a molecular weight of 195.17 g/mol. Its IUPAC name is (2S,4R,5R)-2,4,5,6-tetrahydroxy-1-(hydroxyamino)hexan-3-one.

Molecular Properties

Compound Name(2S,4R,5R)-2,4,5,6-tetrahydroxy-1-(hydroxyamino)hexan-3-one
PubChem CID54075465
Molecular FormulaC6H13NO6
Molecular Weight195.17 g/mol
Exact Mass195.07
IUPAC Name(2S,4R,5R)-2,4,5,6-tetrahydroxy-1-(hydroxyamino)hexan-3-one
SMILESO=C([C@@H](O)CNO)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H13NO6/c8-2-4(10)6(12)5(11)3(9)1-7-13/h3-4,6-10,12-13H,1-2H2/t3-,4+,6+/m0/s1
InChIKeyMJJCBASJUZNHNM-MRKVFDINSA-N
XLogP-3.39
TPSA130.25 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500195.17
LogP ≤ 5-3.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,4S)-1,2,4-trihydroxy-5-(hydroxyamino)pentan-3-one
CID 123362712
(2R,4R,5S)-2,4,5,6-tetrahydroxy-1-(propylamino)hexan-3-one
CID 54195280
(2R,3R)-1,2,3,5,7-pentahydroxyheptan-4-one
CID 56630304
(2S,4R,5S)-1-fluoro-1,2,4,5,6-pentahydroxyhexan-3-one
CID 54303435
(2S,3S,5R)-1,2,3,5,6-pentahydroxyheptan-4-one
CID 54092437
2,4,5,6-tetrahydroxy-3-oxohexanoic acid
CID 95
(4R,5R)-1-fluoro-1,2,4,5,6-pentahydroxyhexan-3-one
CID 54303436
(3S,4R)-N,3,4,5-tetrahydroxy-2-oxopentanamide
CID 54377470
(5R,6S,7R)-3,5,6,7,8-pentahydroxyoctan-4-one
CID 141162248
(2R,3S)-2,3,4-trihydroxybutanoate
CID 162224671
(2R,3R,4R,6R,7R,8S)-1,2,3,4,6,7,8,9-octahydroxynonan-5-one
CID 54572556
(3S,4R)-1,3,4,5-tetrahydroxy(113C)pentan-2-one
CID 118855885

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-2,4,5,6-tetrahydroxy-1-(hydroxyamino)hexan-3-one?
The IUPAC name of (2S,4R,5R)-2,4,5,6-tetrahydroxy-1-(hydroxyamino)hexan-3-one (CID 54075465) is (2S,4R,5R)-2,4,5,6-tetrahydroxy-1-(hydroxyamino)hexan-3-one.
What is the SMILES notation for (2S,4R,5R)-2,4,5,6-tetrahydroxy-1-(hydroxyamino)hexan-3-one?
The canonical SMILES for (2S,4R,5R)-2,4,5,6-tetrahydroxy-1-(hydroxyamino)hexan-3-one is O=C([C@@H](O)CNO)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2S,4R,5R)-2,4,5,6-tetrahydroxy-1-(hydroxyamino)hexan-3-one?
The InChIKey is MJJCBASJUZNHNM-MRKVFDINSA-N. The full InChI is InChI=1S/C6H13NO6/c8-2-4(10)6(12)5(11)3(9)1-7-13/h3-4,6-10,12-13H,1-2H2/t3-,4+,6+/m0/s1.
What are the key properties of (2S,4R,5R)-2,4,5,6-tetrahydroxy-1-(hydroxyamino)hexan-3-one?
(2S,4R,5R)-2,4,5,6-tetrahydroxy-1-(hydroxyamino)hexan-3-one has a molecular weight of 195.17 g/mol, XLogP of -3.39, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-2,4,5,6-tetrahydroxy-1-(hydroxyamino)hexan-3-one is sourced from PubChem (CID 54075465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).