ammonium {[5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[({[5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphinic acid

• ChemBase ID: 131307
• Molecular Formular: C20H31N11O18P3+
• Molecular Mass: 806.444323
• Monoisotopic Mass: 806.1061381
• SMILES: c1nc2c(n1C1C(C(C(O1)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n1cnc3c1[nH]c(nc3=O)N)O)O)O)O)[nH]c(nc2=O)N.[NH4+]
• Canonical SMILES: OC1C(COP(=O)(OP(=O)(OP(=O)(OCC2OC(C(C2O)O)n2cnc3c2[nH]c(N)nc3=O)O)O)O)OC(C1O)n1cnc2c1[nH]c(N)nc2=O.[NH4+]
• InChI: InChI=1S/C20H27N10O18P3.H3N/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(45-17)1-43-49(37,38)47-51(41,42)48-50(39,40)44-2-6-10(32)12(34)18(46-6)30-4-24-8-14(30)26-20(22)28-16(8)36;/h3-6,9-12,17-18,31-34H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H3,21,25,27,35)(H3,22,26,28,36);1H3/p+1
• InChIKey: ILRVEOIQOSPXRA-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: ammonium {[5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[({[5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphinic acid
• IUPAC Traditional name: ammonium [5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy({[5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphinic acid
• Synonyms: Diguanosine triphosphate; G(5′)P3(5′]G; P1,P3-Di(guanosine-5′) triphosphate ammonium salt

Database IDs

• CAS Number: 102783-44-8
• MDL Number: MFCD00057062
• PubChem SID: 24893595; 162225585
• PubChem CID: 16219218

CALCULATED PROPERTIES

• Acid pKa: 0.9007878
• H Acceptors: 22
• H Donor: 11
• LogD (pH = 5.5): -11.073415
• LogD (pH = 7.4): -11.758933
• Log P: -4.44784
• Molar Refractivity: 157.2151 cm^3
• Polarizability: 61.961452 Å^3
• Polar Surface Area: 418.8 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C