UCSF

ZINC04685854

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 29th, 2005 12 Yes

Popular Name: 3-Methylxanthine 3-Methylxanthine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1076-22-8 , 1173022-61-1 , [1076-22-8]

Download: MOL2 SDF SMILES Flexibase

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Vendors

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) -1.02 1.1 -11.24 2 6 0 84 166.14 0 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem
Purity 95+% Matrix Scientific
Melting_Point >300? Alfa-Aesar
Melting_Point >300° Alfa-Aesar
H phrase H302: Harmful if swallowed Acros Organics
Warnings IRRITANT Matrix Scientific
UniProt Database Links NDMA_PSEPU; NDMB_PSEPU ChEBI
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection Acros Organics
Therapy phosphodiesterase inhibitor SMDC MicroSource
R phrase R22: Harmful if swallowed. Acros Organics
Hazard XN: Harmful Acros Organics

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