{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(3S,7R,11R)-3,7,11,15-tetramethylhexadecanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

• ChemBase ID: 128974
• Molecular Formular: C41H74N7O17P3S
• Molecular Mass: 1062.049243
• Monoisotopic Mass: 1061.40747483
• SMILES: O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(OP(=O)(OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O)O)O[C@H]1n1c2ncnc(N)c2nc1
• Canonical SMILES: C[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O)CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C
• InChI: InChI=1S/C41H74N7O17P3S/c1-26(2)11-8-12-27(3)13-9-14-28(4)15-10-16-29(5)21-32(50)69-20-19-43-31(49)17-18-44-39(53)36(52)41(6,7)23-62-68(59,60)65-67(57,58)61-22-30-35(64-66(54,55)56)34(51)40(63-30)48-25-47-33-37(42)45-24-46-38(33)48/h24-30,34-36,40,51-52H,8-23H2,1-7H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/t27-,28-,29+,30-,34-,35-,36+,40-/m1/s1
• InChIKey: NRJQGHHZMSOUEN-HZLKACBZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(3S,7R,11R)-3,7,11,15-tetramethylhexadecanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
• IUPAC Traditional name: Phytanoyl-CoA
• Synonyms: Phytanoyl-coenzyme A; Phytanoyl-CoA

Database IDs

• CAS Number: 146622-45-9
• PubChem SID: 162223276
• PubChem CID: 439640; 60210075
• Wikipedia Title: Phytanoyl-CoA

CALCULATED PROPERTIES

• Acid pKa: 0.82524794
• H Acceptors: 17
• H Donor: 9
• LogD (pH = 5.5): -2.8993917
• LogD (pH = 7.4): -4.5156817
• Log P: 1.7006304
• Molar Refractivity: 254.8423 cm^3
• Polarizability: 101.34583 Å^3
• Polar Surface Area: 363.63 Å^2
• Rotatable Bonds: 34
• Lipinski's Rule of Five: false