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

• ChemBase ID: 132348
• Molecular Formular: C10H14BrN5NaO10P2
• Molecular Mass: 529.086952
• Monoisotopic Mass: 527.92969621
• SMILES: c1nc(c2c(n1)n(cn2)C1C(C(C(O1)COP(=O)(O)OP(=O)(O)O)O)O)NBr.[Na]
• Canonical SMILES: BrNc1ncnc2c1ncn2C1OC(C(C1O)O)COP(=O)(OP(=O)(O)O)O.[Na]
• InChI: InChI=1S/C10H14BrN5O10P2.Na/c11-15-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(25-10)1-24-28(22,23)26-27(19,20)21;/h2-4,6-7,10,17-18H,1H2,(H,22,23)(H,12,13,15)(H2,19,20,21)
• InChIKey: ZHTDXJPSUDAYEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 102185-47-7
• PubChem SID: 162226625
• PubChem CID: 71308545

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• Acid pKa: 1.7705833
• H Acceptors: 12
• H Donor: 6
• LogD (pH = 5.5): -5.811234
• LogD (pH = 7.4): -6.418007
• Log P: -3.6243792
• Molar Refractivity: 93.3988 cm^3
• Polarizability: 36.95787 Å^3
• Polar Surface Area: 218.61 Å^2
• Rotatable Bonds: 7

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 23/24/25-36/37/38
• Safety Statements: 26-36-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H331-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• Storage Temperature: -20°C