{[5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[hydroxy(sodiooxy)phosphoryl]oxy}(sodiooxy)phosphoryl)oxy]phosphinic acid

• ChemBase ID: 105945
• Molecular Formular: C10H14N5Na2O14P3
• Molecular Mass: 567.144083
• Monoisotopic Mass: 566.95454861
• SMILES: Nc1nc2c(ncn2C2OC(COP(=O)(O)OP(=O)(O[Na])OP(=O)(O)O[Na])C(O)C2O)c(=O)[nH]1
• Canonical SMILES: [Na]OP(=O)(OP(=O)(O[Na])O)OP(=O)(OCC1OC(C(C1O)O)n1cnc2c1nc(N)[nH]c2=O)O
• InChI: InChI=1S/C10H16N5O14P3.2Na/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;2*+1/p-2
• InChIKey: FIZIYLKEXVIRHJ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[hydroxy(sodiooxy)phosphoryl]oxy}(sodiooxy)phosphoryl)oxy]phosphinic acid
• IUPAC Traditional name: [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy({[hydroxy(sodiooxy)phosphoryl]oxy(sodiooxy)phosphoryl}oxy)phosphinic acid
• Synonyms: GTP; GUANOSINE-5'-TRIPHOSPHATE DISODIUM SALT

Database IDs

• CAS Number: 56001-37-7
• EC Number: 259-940-7
• PubChem SID: 162092684
• PubChem CID: 44134756

CALCULATED PROPERTIES

• Acid pKa: 0.09506764
• H Acceptors: 12
• H Donor: 6
• LogD (pH = 5.5): -6.718992
• LogD (pH = 7.4): -6.7559767
• Log P: -2.042598
• Molar Refractivity: 94.811 cm^3
• Polarizability: 42.281693 Å^3
• Polar Surface Area: 272.81 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 206-207°C

Safety Information

• Storage Condition: 0°C, Desiccate

Product Information

• Purity: ≥90%

DETAILS

MP Biomedicals - 02195213

(GTP) Disodium Salt Purity: >90% Enzymatically prepared by phosphorylation of 5'-GMP.