diammonium [(2R,4S,5R)-5-[2-amino-6-oxo-6,9-dihydro(8-14C)-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate

• ChemBase ID: 169805
• Molecular Formular: C10H20N7O8P
• Molecular Mass: 399.27420299
• Monoisotopic Mass: 399.11433925
• SMILES: [nH]1c(nc2c(c1=O)n[14cH]n2[C@H]1[C@H](C([C@H](O1)COP(=O)([O-])[O-])O)O)N.[NH4+].[NH4+]
• Canonical SMILES: O[C@H]1C(O)[C@H](O[C@H]1n1[14cH]nc2c1nc(N)[nH]c2=O)COP(=O)([O-])[O-].[NH4+].[NH4+]
• InChI: InChI=1S/C10H14N5O8P.2H3N/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21;;/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18);2*1H3/t3-,5?,6+,9-;;/m1../s1/i2+2
• InChIKey: ZHSQCOUQMRQBQP-BXBAVVSVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diammonium [(2R,4S,5R)-5-[2-amino-6-oxo-6,9-dihydro(8-^1^4C)-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• IUPAC Traditional name: diammonium [(2R,4S,5R)-5-[2-amino-6-oxo(8-^1^4C)-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• Synonyms: 5'-Guanylic Acid Diammonium Salt [8-14C]; Guanosine 5'-Monophosphate, Diammonium Salt, [8-14C]

Database IDs

• PubChem SID: 162263937
• PubChem CID: 71317174

CALCULATED PROPERTIES

• Acid pKa: 1.0546672
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): -5.2467523
• LogD (pH = 7.4): -6.360609
• Log P: -2.9361746
• Molar Refractivity: 73.2506 cm^3
• Polarizability: 28.688873 Å^3
• Polar Surface Area: 207.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: 10 uCi / 0.1 ml; Ethanol:Water 1:1

DETAILS

Toronto Research Chemicals - G838500

Specific Activity 53 mCi / mmol.