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

• ChemBase ID: 171641
• Molecular Formular: C10H19N6O8P
• Molecular Mass: 384.25956299
• Monoisotopic Mass: 384.10344022
• SMILES: n1c[nH]c2c(c1=O)n[14cH]n2[C@H]1[C@H](C([C@H](O1)COP(=O)([O-])[O-])O)O.[NH4+].[NH4+]
• Canonical SMILES: O[C@H]1C(O)[C@H](O[C@H]1n1[14cH]nc2c1[nH]cnc2=O)COP(=O)([O-])[O-].[NH4+].[NH4+]
• InChI: InChI=1S/C10H13N4O8P.2H3N/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17;;/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20);2*1H3/t4-,6?,7+,10-;;/m1../s1/i3+2
• InChIKey: DVDDLXJPRIEXEY-YMVSUSBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diammonium [(2R,4S,5R)-3,4-dihydroxy-5-[6-oxo-6,9-dihydro(8-^1^4C)-3H-purin-9-yl]oxolan-2-yl]methyl phosphate
• IUPAC Traditional name: diammonium [(2R,4S,5R)-3,4-dihydroxy-5-[6-oxo(8-^1^4C)-3H-purin-9-yl]oxolan-2-yl]methyl phosphate
• Synonyms: 5'-Inosinic Acid Diammonium Salt, [8-14C]; Inosine 5'-(Dihydrogen phosphate) Diammonium Salt, [8-14C]; Inosine 5'-Phosphate Diammonium Salt, [8-14C]; Inosine 5'-Monophosphate, Diammonium Salt, [8-14C]

Database IDs

• PubChem SID: 164227551
• PubChem CID: 71749498

CALCULATED PROPERTIES

• Acid pKa: 1.2115221
• H Acceptors: 10
• H Donor: 3
• LogD (pH = 5.5): -4.5417647
• LogD (pH = 7.4): -6.146004
• Log P: -3.5082974
• Molar Refractivity: 69.5279 cm^3
• Polarizability: 27.692635 Å^3
• Polar Surface Area: 181.39 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 - I664800

Specific Activity 56 mCi / mmol