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

• ChemBase ID: 134232
• Molecular Formular: C10H13BrN5NaO8P
• Molecular Mass: 465.106451
• Monoisotopic Mass: 463.95828031
• SMILES: C(C1C(C(C(O1)n1c2c(c(=O)nc([nH]2)N)nc1Br)O)O)OP(=O)(O)O.[Na]
• Canonical SMILES: OC1C(O)C(OC1n1c(Br)nc2c1[nH]c(N)nc2=O)COP(=O)(O)O.[Na]
• InChI: InChI=1S/C10H13BrN5O8P.Na/c11-9-13-3-6(14-10(12)15-7(3)19)16(9)8-5(18)4(17)2(24-8)1-23-25(20,21)22;/h2,4-5,8,17-18H,1H2,(H2,20,21,22)(H3,12,14,15,19)
• InChIKey: CMPGYSGSGGRYCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(2-amino-8-bromo-6-oxo-6,9-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid sodium
• IUPAC Traditional name: [5-(2-amino-8-bromo-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid sodium
• Synonyms: 8-Bromoguanosine 5′-monophosphate sodium salt

Database IDs

• CAS Number: 102213-02-5
• MDL Number: MFCD00057037
• PubChem SID: 24891629; 162228509
• PubChem CID: 16219014

CALCULATED PROPERTIES

• Molar Refractivity: 82.6854 cm^3
• Polarizability: 32.33796 Å^3
• Polar Surface Area: 201.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• Acid pKa: 1.2826278
• H Acceptors: 11
• H Donor: 6
• LogD (pH = 5.5): -3.691547
• LogD (pH = 7.4): -4.90007
• Log P: -1.5403463

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 95-98%