({[({2-[1-(6-amino-9H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid sodium

• ChemBase ID: 132147
• Molecular Formular: C10H18N5NaO13P3
• Molecular Mass: 532.186673
• Monoisotopic Mass: 532.00116483
• SMILES: c1nc(c2c(n1)n(cn2)C(CO)OC(CO)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N.[Na]
• Canonical SMILES: OCC(OC(n1cnc2c1ncnc2N)CO)COP(=O)(OP(=O)(OP(=O)(O)O)O)O.[Na]
• InChI: InChI=1S/C10H18N5O13P3.Na/c11-9-8-10(13-4-12-9)15(5-14-8)7(2-17)26-6(1-16)3-25-30(21,22)28-31(23,24)27-29(18,19)20;/h4-7,16-17H,1-3H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)
• InChIKey: RKPXDKLZCUIJFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({[({2-[1-(6-amino-9H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid sodium
• IUPAC Traditional name: ({2-[1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid sodium
• Synonyms: Adenosine 5′-triphosphate 2′,3′-acyclic dialcohol; Adenosine 5′-triphosphate, periodate oxidized, borohydride reduced sodium salt

Database IDs

• CAS Number: 102185-15-9
• MDL Number: MFCD00056951
• PubChem SID: 162226424
• PubChem CID: 71308523

CALCULATED PROPERTIES

• Acid pKa: 0.89525396
• H Acceptors: 14
• H Donor: 7
• LogD (pH = 5.5): -9.77831
• LogD (pH = 7.4): -10.417815
• Log P: -5.9457474
• Molar Refractivity: 98.4429 cm^3
• Polarizability: 39.319187 Å^3
• Polar Surface Area: 279.13 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 23/24/25-36/37/38
• Safety Statements: 22-26-36-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H331-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• Storage Temperature: -20°C