(2S,3S,4R,5R)-N-deuterio-2,3,4,5,6-pentahydroxyhexanamide

C6H13NO6 — CID 141062864

IUPAC(2S,3S,4R,5R)-N-deuterio-2,3,4,5,6-pentahydroxyhexanamide
SMILES[2H]NC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H13NO6/c7-6(13)5(12)4(11)3(10)2(9)1-8/h2-5,8-12H,1H2,(H2,7,13)/t2-,3-,4+,5+/m1/s1/i/hD
InChIKeyJCZPMGDSEAFWDY-PHWYCRCFSA-N
MW196.18 g/mol
LogP-4.09
Rot. Bonds5

About (2S,3S,4R,5R)-N-deuterio-2,3,4,5,6-pentahydroxyhexanamide

(2S,3S,4R,5R)-N-deuterio-2,3,4,5,6-pentahydroxyhexanamide (PubChem CID 141062864) has the molecular formula C6H13NO6 and a molecular weight of 196.18 g/mol. Its IUPAC name is (2S,3S,4R,5R)-N-deuterio-2,3,4,5,6-pentahydroxyhexanamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-N-deuterio-2,3,4,5,6-pentahydroxyhexanamide
PubChem CID141062864
Molecular FormulaC6H13NO6
Molecular Weight196.18 g/mol
Exact Mass196.08
IUPAC Name(2S,3S,4R,5R)-N-deuterio-2,3,4,5,6-pentahydroxyhexanamide
SMILES[2H]NC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H13NO6/c7-6(13)5(12)4(11)3(10)2(9)1-8/h2-5,8-12H,1H2,(H2,7,13)/t2-,3-,4+,5+/m1/s1/i/hD
InChIKeyJCZPMGDSEAFWDY-PHWYCRCFSA-N
XLogP-4.09
TPSA144.24 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500196.18
LogP ≤ 5-4.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

3,4,5,6,7-pentahydroxy-2-oxoheptanamide
CID 174921304
2,3,4,5,6-pentahydroxyhexanamide;sulfuric acid
CID 174474944
nitric acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanamide
CID 175089243
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 174757733
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(113C)hexanoic acid
CID 165412478
hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic acid
CID 174726112
(4R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 134944021
(3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 11479470
(2R,3R,4R,6R,7R,8S)-1,2,3,4,6,7,8,9-octahydroxynonan-5-one
CID 54572556
azane;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 175905684
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanethioic S-acid
CID 141273076
(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioic S-acid
CID 87079086

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-N-deuterio-2,3,4,5,6-pentahydroxyhexanamide?
The IUPAC name of (2S,3S,4R,5R)-N-deuterio-2,3,4,5,6-pentahydroxyhexanamide (CID 141062864) is (2S,3S,4R,5R)-N-deuterio-2,3,4,5,6-pentahydroxyhexanamide.
What is the SMILES notation for (2S,3S,4R,5R)-N-deuterio-2,3,4,5,6-pentahydroxyhexanamide?
The canonical SMILES for (2S,3S,4R,5R)-N-deuterio-2,3,4,5,6-pentahydroxyhexanamide is [2H]NC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2S,3S,4R,5R)-N-deuterio-2,3,4,5,6-pentahydroxyhexanamide?
The InChIKey is JCZPMGDSEAFWDY-PHWYCRCFSA-N. The full InChI is InChI=1S/C6H13NO6/c7-6(13)5(12)4(11)3(10)2(9)1-8/h2-5,8-12H,1H2,(H2,7,13)/t2-,3-,4+,5+/m1/s1/i/hD.
What are the key properties of (2S,3S,4R,5R)-N-deuterio-2,3,4,5,6-pentahydroxyhexanamide?
(2S,3S,4R,5R)-N-deuterio-2,3,4,5,6-pentahydroxyhexanamide has a molecular weight of 196.18 g/mol, XLogP of -4.09, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-N-deuterio-2,3,4,5,6-pentahydroxyhexanamide is sourced from PubChem (CID 141062864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).