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

• ChemBase ID: 153541
• Molecular Formular: C20H28N11O12P
• Molecular Mass: 645.476581
• Monoisotopic Mass: 645.16565202
• SMILES: c1nc2c(n1C1C(C(C(O1)COP(=O)(O)OC1C(C(OC1n1cnc3c1[nH]c(nc3=O)N)CO)O)O)O)[nH]c(nc2=O)N.N
• Canonical SMILES: OCC1OC(C(C1O)OP(=O)(OCC1OC(C(C1O)O)n1cnc2c1[nH]c(N)nc2=O)O)n1cnc2c1[nH]c(N)nc2=O.N
• InChI: InChI=1S/C20H25N10O12P.H3N/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(34)9(32)6(41-17)2-39-43(37,38)42-12-10(33)5(1-31)40-18(12)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)(H3,21,25,27,35)(H3,22,26,28,36);1H3
• InChIKey: HUJVGUZKTYWWJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 103213-36-1
• PubChem SID: 162247680
• PubChem CID: 71311674

CALCULATED PROPERTIES

• Acid pKa: 1.6897669
• H Acceptors: 18
• H Donor: 9
• LogD (pH = 5.5): -5.9624147
• LogD (pH = 7.4): -6.171439
• Log P: -5.0163174
• Molar Refractivity: 135.4693 cm^3
• Polarizability: 52.422356 Å^3
• Polar Surface Area: 325.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Linear Formula: C20H25N10O12P · NH3