(2S,3S,4S,5R)-6-[(3R,4S,5S,6R)-2-deuterio-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid

C12H20O12 — CID 141243022

IUPAC(2S,3S,4S,5R)-6-[(3R,4S,5S,6R)-2-deuterio-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
SMILES[2H]C1(C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H20O12/c13-1-2-3(14)4(15)8(19)11(24-2)9(20)6(17)5(16)7(18)10(21)12(22)23/h2-8,10-11,13-19,21H,1H2,(H,22,23)/t2-,3-,4+,5-,6-,7+,8-,10+,11?/m1/s1/i11D
InChIKeyYNRHUSVWYFFVAN-IZHOQYLHSA-N
MW357.29 g/mol
LogP-6.07
Rot. Bonds7

About (2S,3S,4S,5R)-6-[(3R,4S,5S,6R)-2-deuterio-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid

(2S,3S,4S,5R)-6-[(3R,4S,5S,6R)-2-deuterio-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid (PubChem CID 141243022) has the molecular formula C12H20O12 and a molecular weight of 357.29 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-[(3R,4S,5S,6R)-2-deuterio-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-6-[(3R,4S,5S,6R)-2-deuterio-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
PubChem CID141243022
Molecular FormulaC12H20O12
Molecular Weight357.29 g/mol
Exact Mass357.10
IUPAC Name(2S,3S,4S,5R)-6-[(3R,4S,5S,6R)-2-deuterio-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
SMILES[2H]C1(C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H20O12/c13-1-2-3(14)4(15)8(19)11(24-2)9(20)6(17)5(16)7(18)10(21)12(22)23/h2-8,10-11,13-19,21H,1H2,(H,22,23)/t2-,3-,4+,5-,6-,7+,8-,10+,11?/m1/s1/i11D
InChIKeyYNRHUSVWYFFVAN-IZHOQYLHSA-N
XLogP-6.07
TPSA225.44 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500357.29
LogP ≤ 5-6.07
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Analyze (2S,3S,4S,5R)-6-[(3R,4S,5S,6R)-2-deuterio-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid with MolForge

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Related Compounds

(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;2,3,4,5-tetrahydroxyhexanedioic acid;zinc
CID 174788251
(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-1-one
CID 91124474
(3S,4R,5S)-2,3,5,6-tetrahydroxy-4-[[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]hexanoic acid
CID 71084539
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
CID 90472389
(2S,3R,4S,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
CID 134715556
2,3,5,6-tetrahydroxy-4-[(2R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
CID 45107579
(2R,3R,4R)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3,4,5-tetrahydroxypentan-1-one
CID 69295078
(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 87290194
2-hydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetic acid
CID 134610723
2,3,4-trihydroxy-1-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butan-1-one
CID 174939812
(2R,3R,4R,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;oxalic acid
CID 11572561
(2R,3S,5S,6R)-2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 146048165

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-6-[(3R,4S,5S,6R)-2-deuterio-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
The IUPAC name of (2S,3S,4S,5R)-6-[(3R,4S,5S,6R)-2-deuterio-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid (CID 141243022) is (2S,3S,4S,5R)-6-[(3R,4S,5S,6R)-2-deuterio-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid.
What is the SMILES notation for (2S,3S,4S,5R)-6-[(3R,4S,5S,6R)-2-deuterio-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
The canonical SMILES for (2S,3S,4S,5R)-6-[(3R,4S,5S,6R)-2-deuterio-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid is [2H]C1(C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R)-6-[(3R,4S,5S,6R)-2-deuterio-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
The InChIKey is YNRHUSVWYFFVAN-IZHOQYLHSA-N. The full InChI is InChI=1S/C12H20O12/c13-1-2-3(14)4(15)8(19)11(24-2)9(20)6(17)5(16)7(18)10(21)12(22)23/h2-8,10-11,13-19,21H,1H2,(H,22,23)/t2-,3-,4+,5-,6-,7+,8-,10+,11?/m1/s1/i11D.
What are the key properties of (2S,3S,4S,5R)-6-[(3R,4S,5S,6R)-2-deuterio-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
(2S,3S,4S,5R)-6-[(3R,4S,5S,6R)-2-deuterio-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid has a molecular weight of 357.29 g/mol, XLogP of -6.07, 7 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-6-[(3R,4S,5S,6R)-2-deuterio-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid is sourced from PubChem (CID 141243022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).