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

• ChemBase ID: 131625
• Molecular Formular: C20H28N11O11P
• Molecular Mass: 629.477181
• Monoisotopic Mass: 629.1707374
• SMILES: c1nc(c2c(n1)n(cn2)C1C(C(C(O1)COP(=O)(O)OC1C(C(OC1n1cnc2c1[nH]c(nc2=O)N)CO)O)O)O)N.N
• Canonical SMILES: OCC1OC(C(C1O)OP(=O)(OCC1OC(C(C1O)O)n1cnc2c1ncnc2N)O)n1cnc2c1[nH]c(N)nc2=O.N
• InChI: InChI=1S/C20H25N10O11P.H3N/c21-14-8-15(24-3-23-14)29(4-25-8)18-12(34)10(32)7(40-18)2-38-42(36,37)41-13-11(33)6(1-31)39-19(13)30-5-26-9-16(30)27-20(22)28-17(9)35;/h3-7,10-13,18-19,31-34H,1-2H2,(H,36,37)(H2,21,23,24)(H3,22,27,28,35);1H3
• InChIKey: GJPWIAVAWZIIHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid amine
• IUPAC Traditional name: [2-(2-amino-6-oxo-3H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphinic acid amine
• Synonyms: Guanylyl(2′→5′)adenosine ammonium salt

Database IDs

• CAS Number: 103192-47-8
• MDL Number: MFCD00058654
• PubChem SID: 162225902; 24895359
• PubChem CID: 16219454

CALCULATED PROPERTIES

• Acid pKa: 1.8175812
• H Acceptors: 17
• H Donor: 8
• LogD (pH = 5.5): -5.9594464
• LogD (pH = 7.4): -5.9796643
• Log P: -6.217369
• Molar Refractivity: 134.4772 cm^3
• Polarizability: 52.424896 Å^3
• Polar Surface Area: 310.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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