bis(2,6-diamino-7H-purin-8-ol) sulfuric acid hydrate

• ChemBase ID: 140283
• Molecular Formular: C10H16N12O7S
• Molecular Mass: 448.37524
• Monoisotopic Mass: 448.09856191
• SMILES: c12c(nc(nc1nc([nH]2)O)N)N.c12c(nc(nc1nc([nH]2)O)N)N.O.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.Nc1nc(N)c2c(n1)nc([nH]2)O.Nc1nc(N)c2c(n1)nc([nH]2)O.O
• InChI: InChI=1S/2C5H6N6O.H2O4S.H2O/c2*6-2-1-3(10-4(7)9-2)11-5(12)8-1;1-5(2,3)4;/h2*(H6,6,7,8,9,10,11,12);(H2,1,2,3,4);1H2
• InChIKey: RYLHSHJARAETPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2,6-diamino-7H-purin-8-ol) sulfuric acid hydrate
• IUPAC Traditional name: bis(2,6-diamino-7H-purin-8-ol) sulfuric acid hydrate
• Synonyms: 2,6-Diamino-8-purinol hemisulfate salt hydrate; 2,6-二氨基-8-嘌呤醇 半硫酸盐 水合物

Database IDs

• CAS Number: 698998-94-6
• MDL Number: MFCD00150148
• PubChem SID: 162234527; 24877767
• PubChem CID: 16216929

CALCULATED PROPERTIES

• Acid pKa: 8.774132
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.35371867
• LogD (pH = 7.4): -0.3607169
• Log P: -0.3429255
• Molar Refractivity: 44.3201 cm^3
• Polarizability: 15.18469 Å^3
• Polar Surface Area: 126.73 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 324-329 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Linear Formula: (C5H6N6O)2 · H2SO4 · xH2O

DETAILS

Sigma Aldrich - 530662

Packaging
1 g in glass bottle