[dichloro({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-{[2-(methylsulfanyl)ethyl]amino}-2-[(3,3,3-trifluoropropyl)sulfanyl]-9H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl})methyl]phosphonic acid

• ChemBase ID: 126374
• Molecular Formular: C17H25Cl2F3N5O12P3S2
• Molecular Mass: 776.3591926
• Monoisotopic Mass: 774.94831318
• SMILES: CSCCNc1nc(nc2c1ncn2[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)(O)OP(=O)(C(P(=O)(O)O)(Cl)Cl)O)O)O)SCCC(F)(F)F
• Canonical SMILES: CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(C(P(=O)(O)O)(Cl)Cl)O)O
• InChI: InChI=1S/C17H25Cl2F3N5O12P3S2/c1-43-5-3-23-12-9-13(26-15(25-12)44-4-2-16(20,21)22)27(7-24-9)14-11(29)10(28)8(38-14)6-37-42(35,36)39-41(33,34)17(18,19)40(30,31)32/h7-8,10-11,14,28-29H,2-6H2,1H3,(H,33,34)(H,35,36)(H,23,25,26)(H2,30,31,32)/t8-,10-,11-,14-/m1/s1
• InChIKey: PAEBIVWUMLRPSK-IDTAVKCVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [dichloro({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-{[2-(methylsulfanyl)ethyl]amino}-2-[(3,3,3-trifluoropropyl)sulfanyl]-9H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl})methyl]phosphonic acid
• IUPAC Traditional name: cangrelor
• Synonyms: Cangrelor

Database IDs

• CAS Number: 163706-06-7
• PubChem SID: 162220708
• PubChem CID: 9854012
• Chemspider ID: 8029718
• IUPHAR ligand ID: 1776
• Wikipedia Title: Cangrelor

CALCULATED PROPERTIES

• Acid pKa: 0.80617756
• H Acceptors: 14
• H Donor: 7
• LogD (pH = 5.5): -4.7625318
• LogD (pH = 7.4): -5.2495093
• Log P: -0.5594595
• Molar Refractivity: 153.7784 cm^3
• Polarizability: 60.13201 Å^3
• Polar Surface Area: 255.91 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false