9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3,6,9-tetrahydro-1H-purine-2,6-dione; tris(phosphoric acid)

• ChemBase ID: 130200
• Molecular Formular: C10H21N4O18P3
• Molecular Mass: 578.211023
• Monoisotopic Mass: 578.00636974
• SMILES: OP(=O)(O)O.OP(=O)(O)O.OP(=O)(O)O.O=c1[nH]c2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
• Canonical SMILES: OP(=O)(O)O.OP(=O)(O)O.OP(=O)(O)O.OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1[nH]c(=O)[nH]c2=O
• InChI: InChI=1S/C10H12N4O6.3H3O4P/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18;3*1-5(2,3)4/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19);3*(H3,1,2,3,4)/t3-,5-,6-,9-;;;/m1.../s1
• InChIKey: BKBQKVXTMZOVRH-CYCLDIHTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3,6,9-tetrahydro-1H-purine-2,6-dione; tris(phosphoric acid)
• IUPAC Traditional name: tris(phosphoric acid); xanthosine
• Synonyms: Xanthosine triphosphate

Database IDs

• CAS Number: 6253-56-1
• PubChem SID: 162224484
• PubChem CID: 21120101; 121887
• Chemspider ID: 19980202
• Wikipedia Title: Xanthosine_triphosphate

CALCULATED PROPERTIES

• Acid pKa: 9.026443
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -1.8064616
• LogD (pH = 7.4): -1.8163598
• Log P: -1.8063322
• Molar Refractivity: 62.2085 cm^3
• Polarizability: 23.752626 Å^3
• Polar Surface Area: 145.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false