{2-[1-(6-amino-9H-purin-9-yl)-2-oxoethoxy]-3-oxopropoxy}({[({[({2-[1-(6-amino-9H-purin-9-yl)-2-oxoethoxy]-3-oxopropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy})phosphinic acid sodium

• ChemBase ID: 153368
• Molecular Formular: C20H24N10NaO19P4
• Molecular Mass: 855.344974
• Monoisotopic Mass: 855.0067344
• SMILES: c1nc(c2c(n1)n(cn2)C(C=O)OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC(C=O)OC(C=O)n1cnc2c1ncnc2N)C=O)N.[Na]
• Canonical SMILES: O=CC(OC(n1cnc2c1ncnc2N)C=O)COP(=O)(OP(=O)(OP(=O)(OP(=O)(OCC(OC(n1cnc2c1ncnc2N)C=O)C=O)O)O)O)O.[Na]
• InChI: InChI=1S/C20H24N10O19P4.Na/c21-17-15-19(25-7-23-17)29(9-27-15)13(3-33)45-11(1-31)5-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-6-12(2-32)46-14(4-34)30-10-28-16-18(22)24-8-26-20(16)30;/h1-4,7-14H,5-6H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26)
• InChIKey: HIWCMWPDMKCOGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[1-(6-amino-9H-purin-9-yl)-2-oxoethoxy]-3-oxopropoxy}({[({[({2-[1-(6-amino-9H-purin-9-yl)-2-oxoethoxy]-3-oxopropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy})phosphinic acid sodium
• IUPAC Traditional name: 2-[1-(6-aminopurin-9-yl)-2-oxoethoxy]-3-oxopropoxy[({2-[1-(6-aminopurin-9-yl)-2-oxoethoxy]-3-oxopropoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxyphosphinic acid sodium
• Synonyms: P1,P4-Di(adenosine-2′,3′-dialdehyde 5′-tetraphosphate; P1,P4-Di(adenosine-5′) tetraphosphate, periodate oxidized sodium salt

Database IDs

• CAS Number: 112968-03-3
• MDL Number: MFCD00057982
• PubChem SID: 162247507; 24893704
• PubChem CID: 16219226

CALCULATED PROPERTIES

• Acid pKa: 0.58844745
• H Acceptors: 22
• H Donor: 6
• LogD (pH = 5.5): -13.199941
• LogD (pH = 7.4): -13.575489
• Log P: -9.419119
• Molar Refractivity: 167.3158 cm^3
• Polarizability: 65.94901 Å^3
• Polar Surface Area: 421.33 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: 90-95%
• Empirical Formula (Hill Notation): C20H24N10O19P4