sodium 9-[(2R,5S)-5-{[({[(hydrogen phosphonatooxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}oxolan-2-yl]-9H-purin-6-amine

• ChemBase ID: 157324
• Molecular Formular: C10H15N5NaO11P3
• Molecular Mass: 497.164053
• Monoisotopic Mass: 496.9878605
• SMILES: c1nc(c2c(n1)n(cn2)[C@H]1CC[C@H](O1)COP(=O)(O)OP(=O)(O)OP(=O)(O)[O-])N.[Na+]
• Canonical SMILES: Nc1ncnc2c1ncn2[C@H]1CC[C@H](O1)COP(=O)(OP(=O)(OP(=O)(O)[O-])O)O.[Na+]
• InChI: InChI=1S/C10H16N5O11P3.Na/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18;/h4-7H,1-3H2,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18);/q;+1/p-1/t6-,7+;/m0./s1
• InChIKey: LSONWOOBEILFDO-UOERWJHTSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 9-[(2R,5S)-5-{[({[(hydrogen phosphonatooxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}oxolan-2-yl]-9H-purin-6-amine
• IUPAC Traditional name: sodium 9-[(2R,5S)-5-[({[hydrogen phosphonatooxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]oxolan-2-yl]purin-6-amine
• Synonyms: ddATP; 2′,3′-Dideoxyadenosine 5′-triphosphate sodium salt solution; 2′,3′-二脱氧腺苷5′-三磷酸 钠盐 溶液

Database IDs

• CAS Number: 178451-61-1
• EC Number: 231-791-2
• MDL Number: MFCD00083303
• PubChem SID: 24847424; 162251461
• PubChem CID: 71312448

CALCULATED PROPERTIES

• Acid pKa: 0.89530486
• H Acceptors: 12
• H Donor: 4
• LogD (pH = 5.5): -8.222917
• LogD (pH = 7.4): -8.860546
• Log P: -4.3889318
• Molar Refractivity: 92.388 cm^3
• Polarizability: 37.05632 Å^3
• Polar Surface Area: 241.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥98.0% (HPLC)
• Concentration: 10.0-11.0 (UV)
• Grade: for MALDI MS; puriss. p.a.
• Packaging: pkg of 1 μmol
• Suitability: corresponds for UV test
• Impurities: ≤1.5% ddNDP (HPLC)
• Empirical Formula (Hill Notation): C10H15N5NaO11P3