{[(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-[(2-methylprop-2-enoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

• ChemBase ID: 128297
• Molecular Formular: C25H40N7O17P3S
• Molecular Mass: 835.608083
• Monoisotopic Mass: 835.14142375
• 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)C)O)O)O[C@H]1n1c2ncnc(N)c2nc1
• Canonical SMILES: O=C(NCCSC(=O)C(=C)C)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
• InChI: InChI=1S/C25H40N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-12,14,17-19,23,34-35H,1,5-10H2,2-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19+,23-/m1/s1
• InChIKey: NPALUEYCDZWBOV-NDZSKPAWSA-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-[(2-methylprop-2-enoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
• IUPAC Traditional name: methacrylyl-CoA
• Synonyms: Methacrylyl-CoA

Database IDs

• CAS Number: 6008-91-9
• PubChem SID: 162222605
• PubChem CID: 877; 165390
• MeSH Name: methacrylyl-coenzyme+A
• Wikipedia Title: Methacrylyl-CoA

CALCULATED PROPERTIES

• Acid pKa: 0.82524794
• H Acceptors: 17
• H Donor: 9
• LogD (pH = 5.5): -9.14222
• LogD (pH = 7.4): -10.75851
• Log P: -4.5421977
• Molar Refractivity: 181.2128 cm^3
• Polarizability: 72.082016 Å^3
• Polar Surface Area: 363.63 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false