UCSF

ZINC13282300

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 14th, 2008 21 Yes

Popular Name: 1H-Purine-2,6-dione, 3,7-dihydro-7-(4-amino-2-chlorophenyl)-1,3-dimethyl-; 3,7-Dihydro-7-(4-amino-2-chlorophenyl)-1,3-dimethyl-1H-purine-2,6-dione; BRN 1163301; LS-126532; Theophylline, 7-(4-amino-2-chlorophenyl)- 1H-Purine-2,6-dione, 3,7-dihydro…

Find On: PubMed — Wikipedia — Google

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

    None

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) 1.23 6.63 -12.5 2 7 0 88 305.725 1 ↓
Mid Mid (pH 6-8) 1.23 7.11 -45.78 3 7 1 89 306.733 1 ↓

Activity (Go SEA)

Rings

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

No pre-computed analogs available. Try a structural similarity search.