({[({[3,4-dihydroxy-5-(6-oxo-6,9-dihydro-3H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid sodium

• ChemBase ID: 132607
• Molecular Formular: C10H15N4NaO14P3
• Molecular Mass: 531.155553
• Monoisotopic Mass: 530.96953035
• SMILES: c1[nH]c2c(c(=O)n1)ncn2C1C(C(C(O1)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O.[Na]
• Canonical SMILES: OC1C(COP(=O)(OP(=O)(OP(=O)(O)O)O)O)OC(C1O)n1cnc2c1[nH]cnc2=O.[Na]
• InChI: InChI=1S/C10H15N4O14P3.Na/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17;/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)
• InChIKey: TXHDUXCFTNELTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({[({[3,4-dihydroxy-5-(6-oxo-6,9-dihydro-3H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid sodium
• IUPAC Traditional name: ({[3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid sodium
• Synonyms: ITP; Inosine 5′-triphosphate trisodium salt

Database IDs

• CAS Number: 35908-31-7
• MDL Number: MFCD00084678
• PubChem SID: 24895910; 162226884
• PubChem CID: 16219501

CALCULATED PROPERTIES

• Acid pKa: 0.88905305
• H Acceptors: 14
• H Donor: 7
• LogD (pH = 5.5): -9.620476
• LogD (pH = 7.4): -10.869344
• Log P: -4.697479
• Molar Refractivity: 93.5171 cm^3
• Polarizability: 37.53252 Å^3
• Polar Surface Area: 268.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 1
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: human ... HRAS(3265)

Product Information

• Purity: 95-97%
• Shipped in: dry ice

DETAILS

Sigma Aldrich - I0879

包装
1 g in poly bottle
50, 100, 500 mg in poly bottle
Preparation Note
Prepared from Bacterial ATP
Application
Inosine 5′-triphosphate (ITP) is used in studies on the impact of deamination of ATP and GTP by various enzymes and chemical processes. ITP may be used as a substrate to study the specificity and kinetics of nucleoside-5′-triphosphatase and ATPase. ITP is also used to study activation of various ATPases and GTPases.