{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}(hydroxy)phosphoryl)oxy]phosphinic acid sodium

• ChemBase ID: 134277
• Molecular Formular: C20H25N10NaO22P5
• Molecular Mass: 935.324875
• Monoisotopic Mass: 934.97306492
• SMILES: c1nc(c2c(n1)n(cn2)C(C=O)OC(COP(=O)(O)OP(=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)(OP(=O)(OCC(OC(n1cnc2c1ncnc2N)C=O)C=O)O)O)O)O)O.[Na]
• InChI: InChI=1S/C20H25N10O22P5.Na/c21-17-15-19(25-7-23-17)29(9-27-15)13(3-33)47-11(1-31)5-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-6-12(2-32)48-14(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)(H,43,44)(H2,21,23,25)(H2,22,24,26)
• InChIKey: GLJPHNVVXPHWKJ-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}(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]oxy(hydroxy)phosphoryl}oxy)phosphinic acid sodium
• Synonyms: P1,P5-Di(adenosi 2′,3′-dialdehyde-5′) pentaphosphate; P1,P5-Di(adenosine-5′) pentaphosphate, periodate oxidized sodium salt

Database IDs

• CAS Number: 107148-01-6
• MDL Number: MFCD00057995
• PubChem SID: 162228554; 24894246
• PubChem CID: 16219291

CALCULATED PROPERTIES

• Acid pKa: 0.40747494
• H Acceptors: 24
• H Donor: 7
• LogD (pH = 5.5): -15.937936
• LogD (pH = 7.4): -16.372778
• Log P: -10.390002
• Molar Refractivity: 178.1887 cm^3
• Polarizability: 70.73319 Å^3
• Polar Surface Area: 467.86 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥90%