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

• ChemBase ID: 127629
• Molecular Formular: C10H16N5O14P3
• Molecular Mass: 523.180423
• Monoisotopic Mass: 522.99066011
• SMILES: c1nc2c(n1[C@H]1[C@@H]([C@@H]([C@H](O1)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)[nH]c(nc2=O)N
• Canonical SMILES: O[C@@H]1[C@@H](CO[P@](=O)(O[P@@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(N)nc2=O
• InChI: InChI=1S/C10H16N5O14P3/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)/t3-,5-,6-,9-/m1/s1
• InChIKey: XKMLYUALXHKNFT-UUOKFMHZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
• IUPAC Traditional name: guanosine triphosphate
• Synonyms: guanosine triphosphate; 9-β-D-ribofuranosylguanine-5'-triphosphate; 9-β-D-ribofuranosyl-2-amino-6-oxo-purine-5'-triphosphate; Guanosine triphosphate

Database IDs

• CAS Number: 86-01-1
• PubChem SID: 162221947
• PubChem CID: 6830
• CHEBI ID: 15996
• Chemspider ID: 6569
• IUPHAR ligand ID: 1742
• MeSH Name: Guanosine+triphosphate
• Wikipedia Title: Guanosine_triphosphate

CALCULATED PROPERTIES

• Acid pKa: 0.88646907
• H Acceptors: 15
• H Donor: 8
• LogD (pH = 5.5): -9.833844
• LogD (pH = 7.4): -10.661578
• Log P: -4.8627176
• Molar Refractivity: 96.8064 cm^3
• Polarizability: 38.708145 Å^3
• Polar Surface Area: 294.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false