UCSF

ZINC13553794

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 19 Yes

Popular Name: 1-Propyl-3-butyl-8-methylxanthine; 1H-Purine-2,6-dione, 3,7-dihydro-3-butyl-8-methyl-1-propyl-; 3,7-Dihydro-3-butyl-8-methyl-1-propyl-1H-purine-2,6-dione; LS-126624 1-Propyl-3-butyl-8-methylxanthin…

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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) 2.40 7.29 -9.47 1 6 0 73 264.329 5 ↓
Mid Mid (pH 6-8) 2.40 7.74 -41.65 2 6 1 74 265.337 5 ↓

Activity (Go SEA)

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