bis(7H-purin-6-amine) sulfuric acid dihydrate

• ChemBase ID: 102111
• Molecular Formular: C10H16N10O6S
• Molecular Mass: 404.36244
• Monoisotopic Mass: 404.09749928
• SMILES: O.O.Nc1ncnc2c1[nH]cn2.Nc1ncnc2c1[nH]cn2.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.Nc1ncnc2c1[nH]cn2.Nc1ncnc2c1[nH]cn2.O.O
• InChI: InChI=1S/2C5H5N5.H2O4S.2H2O/c2*6-4-3-5(9-1-7-3)10-2-8-4;1-5(2,3)4;;/h2*1-2H,(H3,6,7,8,9,10);(H2,1,2,3,4);2*1H2
• InChIKey: MKPCNMXYTMQZBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(7H-purin-6-amine) sulfuric acid dihydrate
• IUPAC Traditional name: sulfuric acid bis(vitamin B4) dihydrate
• Synonyms: 6-Aminopurine Sulfate Dihydrate; ADENINE HEMISULFATE DIHYDRATE; 6-Aminopurine

Database IDs

• CAS Number: 6509-19-9; 321-30-2
• EC Number: 206-286-5
• PubChem SID: 162088684
• PubChem CID: 44134512

CALCULATED PROPERTIES

• Acid pKa: 10.293441
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.79091805
• LogD (pH = 7.4): -0.57753104
• Log P: -0.57347023
• Molar Refractivity: 38.2195 cm^3
• Polarizability: 13.361899 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: AU7140000

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02194607

Cell Culture Reagent
Purity: 99%
Hemisulfate
Dihydrate

MP Biomedicals - 02100195

Purity: 99%
Crystalline
The CAS number 321-30-2 is used for anhydrous compounds.