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

• ChemBase ID: 132140
• Molecular Formular: C10H17N6O7P
• Molecular Mass: 364.251741
• Monoisotopic Mass: 364.08963354
• SMILES: c1nc2c(n1C1CC(C(O1)CO)OP(=O)(O)O)[nH]c(nc2=O)N.N
• Canonical SMILES: OCC1OC(CC1OP(=O)(O)O)n1cnc2c1[nH]c(N)nc2=O.N
• InChI: InChI=1S/C10H14N5O7P.H3N/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(5(2-16)21-6)22-23(18,19)20;/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17);1H3
• InChIKey: UCABMSWTDGJNIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid amine
• IUPAC Traditional name: [5-(2-amino-6-oxo-3H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphonic acid amine
• Synonyms: 2′-Deoxyguanosine 3′-monophosphate ammonium salt

Database IDs

• CAS Number: 102783-49-3
• MDL Number: MFCD00058139
• PubChem SID: 162226417; 24893820
• PubChem CID: 16219243

CALCULATED PROPERTIES

• Acid pKa: 1.0719253
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): -3.8797112
• LogD (pH = 7.4): -5.158458
• Log P: -2.8780344
• Molar Refractivity: 73.5499 cm^3
• Polarizability: 28.379108 Å^3
• Polar Surface Area: 181.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥90%