2-amino-9-[(2R,3R,4R,5S)-3,4-dihydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-2-yl]-7-methyl-6-oxo-6,9-dihydro-1H-purin-7-ium

• ChemBase ID: 2437
• Molecular Formular: C11H19N5O14P3+
• Molecular Mass: 538.214943
• Monoisotopic Mass: 538.0141352
• SMILES: C[n+]1cn([C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@H](O)[C@H]2O)c2c1c(=O)[nH]c(N)n2
• 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)n1c[n+](c2c1nc(N)[nH]c2=O)C
• InChI: InChI=1S/C11H18N5O14P3/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H6-,12,13,14,19,20,21,22,23,24,25,26)/p+1/t4-,6-,7+,10+/m0/s1
• InChIKey: DKVRNHPCAOHRSI-FCIPNVEPSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-9-[(2R,3R,4R,5S)-3,4-dihydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-2-yl]-7-methyl-6-oxo-6,9-dihydro-1H-purin-7-ium
• IUPAC Traditional name: 2-amino-9-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[({hydroxy[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-2-yl]-7-methyl-6-oxo-1H-purin-7-ium
• Synonyms: 7-Methyl-Guanosine-5'-Triphosphate

Database IDs

• PubChem SID: 160965888; 46507684
• PubChem CID: 6338594

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.8720966
• H Acceptors: 13
• H Donor: 8
• LogD (pH = 5.5): -13.183131
• LogD (pH = 7.4): -13.925254
• Log P: -9.6968
• Molar Refractivity: 102.4325 cm^3
• Polarizability: 40.479576 Å^3
• Polar Surface Area: 285.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: -0.93
• LOG S: -1.85
• Solubility (Water): 8.02e+00 g/l

DETAILS

DrugBank - DB02716

Drug information: experimental