[({[5-(8-bromo-6-oxo-6,9-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid sodium

• ChemBase ID: 133450
• Molecular Formular: C10H13BrN4NaO11P2
• Molecular Mass: 530.071712
• Monoisotopic Mass: 528.9137118
• SMILES: c1[nH]c2c(c(=O)n1)nc(n2C1C(C(C(O1)COP(=O)(O)OP(=O)(O)O)O)O)Br.[Na]
• Canonical SMILES: OC1C(COP(=O)(OP(=O)(O)O)O)OC(C1O)n1c(Br)nc2c1[nH]cnc2=O.[Na]
• InChI: InChI=1S/C10H13BrN4O11P2.Na/c11-10-14-4-7(12-2-13-8(4)18)15(10)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21;/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,12,13,18)(H2,19,20,21)
• InChIKey: BPPGVAQYGIEACA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [({[5-(8-bromo-6-oxo-6,9-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid sodium
• IUPAC Traditional name: {[5-(8-bromo-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid sodium
• Synonyms: 8-Bromoinosine 5′-diphosphate sodium salt

Database IDs

• CAS Number: 102185-44-4
• MDL Number: MFCD00084711
• PubChem SID: 162227727; 24891415
• PubChem CID: 16218986

CALCULATED PROPERTIES

• Acid pKa: 1.7943584
• H Acceptors: 12
• H Donor: 6
• LogD (pH = 5.5): -5.8639393
• LogD (pH = 7.4): -7.073131
• Log P: -1.6294688
• Molar Refractivity: 90.269 cm^3
• Polarizability: 35.98343 Å^3
• Polar Surface Area: 222.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

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
• Storage Temperature: -20°C

Product Information

• Purity: 95-98%