(2S,3S,4S,5R,6R)-6-(2-{4-[6-({5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl}amino)-2-methylpyrimidin-4-yl]piperazin-1-yl}ethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

• ChemBase ID: 165422
• Molecular Formular: C28H34ClN7O8S
• Molecular Mass: 664.12966
• Monoisotopic Mass: 663.18780976
• SMILES: c1ccc(c(c1C)NC(=O)c1cnc(s1)Nc1cc(nc(n1)C)N1CCN(CC1)CCO[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)C(=O)O)Cl
• Canonical SMILES: Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CC1)CCO[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O
• InChI: InChI=1S/C28H34ClN7O8S/c1-14-4-3-5-16(29)20(14)34-25(40)17-13-30-28(45-17)33-18-12-19(32-15(2)31-18)36-8-6-35(7-9-36)10-11-43-27-23(39)21(37)22(38)24(44-27)26(41)42/h3-5,12-13,21-24,27,37-39H,6-11H2,1-2H3,(H,34,40)(H,41,42)(H,30,31,32,33)/t21-,22-,23+,24-,27+/m0/s1
• InChIKey: VISODKZTPPZNOJ-RTCYWULBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4S,5R,6R)-6-(2-{4-[6-({5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl}amino)-2-methylpyrimidin-4-yl]piperazin-1-yl}ethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
• IUPAC Traditional name: (2S,3S,4S,5R,6R)-6-(2-{4-[6-({5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl}amino)-2-methylpyrimidin-4-yl]piperazin-1-yl}ethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
• Synonyms: Dasatinib β-D-Glucuronide

Database IDs

• PubChem SID: 162259555
• PubChem CID: 71315192

CALCULATED PROPERTIES

• Acid pKa: 3.1648414
• H Acceptors: 14
• H Donor: 6
• LogD (pH = 5.5): -0.9925886
• LogD (pH = 7.4): -0.75627196
• Log P: -0.58568645
• Molar Refractivity: 165.3569 cm^3
• Polarizability: 62.464207 Å^3
• Polar Surface Area: 202.73 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Light Brownish Yellow Solid
• Melting Point: >180°C (dec.)

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere