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

C6H13NO5 — CID 141169470

IUPAC(3S,4R,5R)-1-amino-1-deuterio-3,4,5,6-tetrahydroxyhexan-2-one
SMILES[2H]C(N)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H13NO5/c7-1-3(9)5(11)6(12)4(10)2-8/h4-6,8,10-12H,1-2,7H2/t4-,5-,6-/m1/s1/i1D/t1?,4-,5-,6-
InChIKeyXBBIACPUMILHFE-HUAIMCFWSA-N
MW180.18 g/mol
LogP-3.41
Rot. Bonds5

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

(3S,4R,5R)-1-amino-1-deuterio-3,4,5,6-tetrahydroxyhexan-2-one (PubChem CID 141169470) has the molecular formula C6H13NO5 and a molecular weight of 180.18 g/mol. Its IUPAC name is (3S,4R,5R)-1-amino-1-deuterio-3,4,5,6-tetrahydroxyhexan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-1-amino-1-deuterio-3,4,5,6-tetrahydroxyhexan-2-one
PubChem CID141169470
Molecular FormulaC6H13NO5
Molecular Weight180.18 g/mol
Exact Mass180.09
IUPAC Name(3S,4R,5R)-1-amino-1-deuterio-3,4,5,6-tetrahydroxyhexan-2-one
SMILES[2H]C(N)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H13NO5/c7-1-3(9)5(11)6(12)4(10)2-8/h4-6,8,10-12H,1-2,7H2/t4-,5-,6-/m1/s1/i1D/t1?,4-,5-,6-
InChIKeyXBBIACPUMILHFE-HUAIMCFWSA-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 ≤ 500180.18
LogP ≤ 5-3.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

(3S,4R,5R)-1,1-dideuterio-1,3,4,5,6-pentahydroxyhexan-2-one
CID 140851906
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
(2R,3R,4R,6R,7R,8S)-1,2,3,4,6,7,8,9-octahydroxynonan-5-one
CID 54572556
(2S,3S,4R,5R)-N-deuterio-2,3,4,5,6-pentahydroxyhexanamide
CID 141062864
2,3,4,5-tetrahydroxypentanoic acid
CID 10264
(3S,4R,5R)-6,6-dideuterio-1,3,4,5,6-pentahydroxyhexan-2-one
CID 101274261

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-1-amino-1-deuterio-3,4,5,6-tetrahydroxyhexan-2-one?
The IUPAC name of (3S,4R,5R)-1-amino-1-deuterio-3,4,5,6-tetrahydroxyhexan-2-one (CID 141169470) is (3S,4R,5R)-1-amino-1-deuterio-3,4,5,6-tetrahydroxyhexan-2-one.
What is the SMILES notation for (3S,4R,5R)-1-amino-1-deuterio-3,4,5,6-tetrahydroxyhexan-2-one?
The canonical SMILES for (3S,4R,5R)-1-amino-1-deuterio-3,4,5,6-tetrahydroxyhexan-2-one is [2H]C(N)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (3S,4R,5R)-1-amino-1-deuterio-3,4,5,6-tetrahydroxyhexan-2-one?
The InChIKey is XBBIACPUMILHFE-HUAIMCFWSA-N. The full InChI is InChI=1S/C6H13NO5/c7-1-3(9)5(11)6(12)4(10)2-8/h4-6,8,10-12H,1-2,7H2/t4-,5-,6-/m1/s1/i1D/t1?,4-,5-,6-.
What are the key properties of (3S,4R,5R)-1-amino-1-deuterio-3,4,5,6-tetrahydroxyhexan-2-one?
(3S,4R,5R)-1-amino-1-deuterio-3,4,5,6-tetrahydroxyhexan-2-one has a molecular weight of 180.18 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,4R,5R)-1-amino-1-deuterio-3,4,5,6-tetrahydroxyhexan-2-one is sourced from PubChem (CID 141169470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).