Athanor by arbastro
download
Library

L-Iduronic acid

Athanor · official

C6H10O7 · 194.14 g/mol

IUPAC name: (2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

Also called iduronate, IdoA, heparan sulfate unit, dermatan sulfate

Carbohydrates
Open in Athanor
The structure of L-Iduronic acid
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
Synonyms
iduronate, IdoA, heparan sulfate unit
+ 27 more

dermatan sulfate, L-idopyranuronic acid, L-IdoA, Idopyranuronate, Idopyranuronic Acid, CHEBI:47903, L-Idopyranuronate, L-iduronic acids, RefChem:53271, CHEBI:47902, CHEBI:85187, IdoA (SNFG), Iduronate, Iduronic Acid, Iduronic acid, L-, L-Iduronate, N72LVS1OQJ, SNFG:IdoA, UNII-60Q5S101ID, UNII-N72LVS1OQJ, Hexopyranuronato, (2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid, SCHEMBL6404275, DTXSID70942943, EBC-12333, C06472, EN300-19678772

Molecular formula
C6H10O7
Empirical formula
C6H10O7
Molecular weight
194.14 g/mol
Exact mass
194.04265
CAS number
2073-35-0
PubChem CID
441039
Canonical SMILES
C1(C(C(OC(C1O)O)C(=O)O)O)O
Isomeric SMILES
[C@@H]1([C@@H]([C@@H](OC([C@@H]1O)O)C(=O)O)O)O
InChI
InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4+,6?/m0/s1
InChIKey
AEMOLEFTQBMNLQ-HNFCZKTMSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms
13
Rings
1
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.83
H-bond donors
5
H-bond acceptors
6 computed here · PubChem 7
Rotatable bonds
1
TPSA (Ų)
127.5 computed here · PubChem 127
Formal charge
0
XLogP3
-2.3 PubChem
Complexity
205 PubChem
Stereocenters
4 defined, 1 undefinedCIP: C4: R · C6: undefined · C8: R · C10: S · C12: S
Double-bond geometry
None specified
Point group
C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C37.12%
  • H5.19%
  • O57.69%

Isotope pattern

100%194.0436.9%195.0461.6%196.047197.050

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
-3.13 Crippen (Wildman and Crippen 1999)
log S (water solubility)
0.99 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
3.7 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 194.14
  • log P ≤ 5 (Crippen): -3.13
  • H-bond donors ≤ 5: 5
  • H-bond acceptors ≤ 10: 6

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

No GHS hazard classification was found in the sources.

Safety data sheets on the supplier’s page: RR Scientific, J&H Chemical Co.,ltd, BOC Sciences.

Always read the supplier’s safety data sheet before working with it.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  2. ·Literature on PubChem

Data last updated 2026-10-14.