UCSF

ZINC03815614

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2005 12 No

Popular Name: Sodium (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-thiolate Sodium (2S,3R,4S,5S,6R)-3,4,5-tr…

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CAS Numbers: 10593-29-0 , 255818-98-5 , 62778-20-5 , [10593-29-0] , [255818-98-5]

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.69 -11.17 -5.44 4 5 0 90 196.224 1 ↓
Hi High (pH 8-9.5) -1.69 -12.12 -43.98 4 5 -1 90 195.216 1 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 170 Acros Organics
ALOGPS_SOLUBILITY 6.26e+01 g/l DrugBank-experimental
Purity 95% Fluorochem
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics

Activity (Go SEA)

Analogs ( Draw Identity 99% 90% 80% 70% )