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

• ChemBase ID: 153335
• Molecular Formular: C10H19N7O9P2
• Molecular Mass: 443.246882
• Monoisotopic Mass: 443.07194848
• SMILES: c1nc(c2c(n1)n(cn2)C1C(C(C(O1)COP(=O)(O)OP(=O)(N)O)O)O)N.N
• Canonical SMILES: OC1C(COP(=O)(OP(=O)(O)N)O)OC(C1O)n1cnc2c1ncnc2N.N
• InChI: InChI=1S/C10H16N6O9P2.H3N/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(24-10)1-23-27(21,22)25-26(12,19)20;/h2-4,6-7,10,17-18H,1H2,(H,21,22)(H2,11,13,14)(H3,12,19,20);1H3
• InChIKey: VIUZLYNJMXCMJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[amino(hydroxy)phosphoryl]oxy}({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid amine
• IUPAC Traditional name: [amino(hydroxy)phosphoryl]oxy[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphinic acid amine
• Synonyms: Adenosine 5′-diphosphoramidate; Adenylyl 5′-phosphoramidate diammonium salt

Database IDs

• CAS Number: 112898-07-4
• MDL Number: MFCD00058549
• PubChem SID: 162247474
• PubChem CID: 71311644

CALCULATED PROPERTIES

• Acid pKa: 0.4494292
• H Acceptors: 11
• H Donor: 6
• LogD (pH = 5.5): -7.0133743
• LogD (pH = 7.4): -7.911338
• Log P: -6.218465
• Molar Refractivity: 86.4768 cm^3
• Polarizability: 34.459072 Å^3
• Polar Surface Area: 238.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• Storage Temperature: -20°C

Product Information

• Purity: ~90% (HPLC)
• Linear Formula: C10H16N6O9P2 · 2NH3