pentasodium hydrate ({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methyl phosphonato}oxy)[({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methyl phosphonato}oxy)phosphinato]oxy}phosphinato)oxy]phosphinate

• ChemBase ID: 131574
• Molecular Formular: C20H24N8Na5O25P5
• Molecular Mass: 1046.260815
• Monoisotopic Mass: 1045.90291286
• SMILES: c1[nH]c(=O)c2c(n1)n(cn2)[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)n1cnc2c1nc[nH]c2=O)O)O)O)O.O.[Na+].[Na+].[Na+].[Na+].[Na+]
• Canonical SMILES: O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2nc[nH]c3=O)[O-])[O-])[O-])[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O.O.[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C20H27N8O24P5.5Na.H2O/c29-11-7(47-19(13(11)31)27-5-25-9-15(27)21-3-23-17(9)33)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(30)14(32)20(48-8)28-6-26-10-16(28)22-4-24-18(10)34;;;;;;/h3-8,11-14,19-20,29-32H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,21,23,33)(H,22,24,34);;;;;;1H2/q;5*+1;/p-5/t7-,8-,11-,12-,13-,14-,19-,20-;;;;;;/m1....../s1
• InChIKey: QLBWFKJWGRZZAB-LWLRUXFLSA-I

NAMES AND DATABASE IDS

Names

• IUPAC name: pentasodium hydrate ({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methyl phosphonato}oxy)[({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methyl phosphonato}oxy)phosphinato]oxy}phosphinato)oxy]phosphinate
• IUPAC Traditional name: pentasodium hydrate {[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphonato}oxy[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphonato}oxyphosphinato)oxyphosphinato]oxyphosphinate
• Synonyms: IP5I; P1,P5-Di(inosine-5′-pentaphosphate) pentasodium salt hydrate; Diinosine pentaphosphate pentasodium salt hydrate

Database IDs

• MDL Number: MFCD11045978
• PubChem SID: 162225852; 24894062
• PubChem CID: 71308453

CALCULATED PROPERTIES

• Acid pKa: 0.407632
• H Acceptors: 22
• H Donor: 6
• LogD (pH = 5.5): -17.12587
• LogD (pH = 7.4): -17.764555
• Log P: -5.8712983
• Molar Refractivity: 167.6406 cm^3
• Polarizability: 68.26002 Å^3
• Polar Surface Area: 473.97 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: >10 mg/mL
• Apperance: white solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95% (HPLC)

DETAILS

Sigma Aldrich - D6938

Biochem/physiol Actions
P2X1/P2X3 receptor antagonist.