trisodium {[5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl (phosphonatooxy)phosphonate

• ChemBase ID: 103294
• Molecular Formular: C10H13N5Na3O14P3
• Molecular Mass: 589.125913
• Monoisotopic Mass: 588.93649285
• SMILES: [Na+].[Na+].[Na+].Nc1nc2c(ncn2C2OC(COP(=O)(O)OP(=O)([O-])OP(=O)([O-])[O-])C(O)C2O)c(=O)[nH]1
• Canonical SMILES: OC1C(COP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])O)OC(C1O)n1cnc2c1nc(N)[nH]c2=O.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C10H16N5O14P3.3Na/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21;;;/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18);;;/q;3*+1/p-3
• InChIKey: KZRMTEVIDYXWQW-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium {[5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl (phosphonatooxy)phosphonate
• IUPAC Traditional name: tripotassium [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonatooxyphosphonate
• Synonyms: GTP; GUANOSINE-5'-TRIPHOSPHATE

Database IDs

• CAS Number: 36051-31-7
• EC Number: 252-847-2
• PubChem SID: 162090575
• PubChem CID: 44134758

CALCULATED PROPERTIES

• Acid pKa: 0.802243
• H Acceptors: 14
• H Donor: 5
• LogD (pH = 5.5): -10.341039
• LogD (pH = 7.4): -11.094108
• Log P: -3.6271124
• Molar Refractivity: 93.8747 cm^3
• Polarizability: 38.17548 Å^3
• Polar Surface Area: 303.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: 98-100%

DETAILS

MP Biomedicals - 02151216

Trisodium Salt
White amorphous powder
Purity: 98-100%
Very highly purified
Some decomposition may occur in transit