(3S,4S,5R)-3-amino-1,4,5,6-tetrahydroxyhexan-2-one

C6H13NO5 — CID 90965730

IUPAC(3S,4S,5R)-3-amino-1,4,5,6-tetrahydroxyhexan-2-one
SMILESN[C@H](C(=O)CO)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H13NO5/c7-5(3(10)1-8)6(12)4(11)2-9/h4-6,8-9,11-12H,1-2,7H2/t4-,5-,6-/m1/s1
InChIKeyWENKHRNUXJHGLX-HSUXUTPPSA-N
MW179.17 g/mol
LogP-3.41
Rot. Bonds5

About (3S,4S,5R)-3-amino-1,4,5,6-tetrahydroxyhexan-2-one

(3S,4S,5R)-3-amino-1,4,5,6-tetrahydroxyhexan-2-one (PubChem CID 90965730) has the molecular formula C6H13NO5 and a molecular weight of 179.17 g/mol. Its IUPAC name is (3S,4S,5R)-3-amino-1,4,5,6-tetrahydroxyhexan-2-one.

Molecular Properties

Compound Name(3S,4S,5R)-3-amino-1,4,5,6-tetrahydroxyhexan-2-one
PubChem CID90965730
Molecular FormulaC6H13NO5
Molecular Weight179.17 g/mol
Exact Mass179.08
IUPAC Name(3S,4S,5R)-3-amino-1,4,5,6-tetrahydroxyhexan-2-one
SMILESN[C@H](C(=O)CO)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H13NO5/c7-5(3(10)1-8)6(12)4(11)2-9/h4-6,8-9,11-12H,1-2,7H2/t4-,5-,6-/m1/s1
InChIKeyWENKHRNUXJHGLX-HSUXUTPPSA-N
XLogP-3.41
TPSA124.01 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 5-3.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S,4S)-2-amino-3,4,5-trihydroxypentanoic acid
CID 11126623
1,3,4,5,6-pentahydroxyhexan-2-one
CID 174437869
(3S,4R,5R)-1,3,4,5,6-pentahydroxy(2,5-13C2)hexan-2-one
CID 131873541
iron(3+);bis((3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one)
CID 157392156
azane;1,3,4,5,6-pentahydroxyhexan-2-one
CID 22315777
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87261503
carbamic acid;1,3,4,5,6-pentahydroxyhexan-2-one
CID 174808782
guanidine;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87184988
(3R,4R,5S,6R)-3-amino-4,5,6,7-tetrahydroxyheptan-2-one
CID 22797763
(3S,4R)-1,3,4,5-tetrahydroxy(113C)pentan-2-one
CID 118855885
(2R,3R,4R,6R,7R,8S)-1,2,3,4,6,7,8,9-octahydroxynonan-5-one
CID 54572556
(3R,4R)-1,3,4,5-tetrahydroxy(113C)pentan-2-one
CID 90469716

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-3-amino-1,4,5,6-tetrahydroxyhexan-2-one?
The IUPAC name of (3S,4S,5R)-3-amino-1,4,5,6-tetrahydroxyhexan-2-one (CID 90965730) is (3S,4S,5R)-3-amino-1,4,5,6-tetrahydroxyhexan-2-one.
What is the SMILES notation for (3S,4S,5R)-3-amino-1,4,5,6-tetrahydroxyhexan-2-one?
The canonical SMILES for (3S,4S,5R)-3-amino-1,4,5,6-tetrahydroxyhexan-2-one is N[C@H](C(=O)CO)[C@H](O)[C@H](O)CO.
What is the InChIKey of (3S,4S,5R)-3-amino-1,4,5,6-tetrahydroxyhexan-2-one?
The InChIKey is WENKHRNUXJHGLX-HSUXUTPPSA-N. The full InChI is InChI=1S/C6H13NO5/c7-5(3(10)1-8)6(12)4(11)2-9/h4-6,8-9,11-12H,1-2,7H2/t4-,5-,6-/m1/s1.
What are the key properties of (3S,4S,5R)-3-amino-1,4,5,6-tetrahydroxyhexan-2-one?
(3S,4S,5R)-3-amino-1,4,5,6-tetrahydroxyhexan-2-one has a molecular weight of 179.17 g/mol, XLogP of -3.41, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-3-amino-1,4,5,6-tetrahydroxyhexan-2-one is sourced from PubChem (CID 90965730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).