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

• ChemBase ID: 125281
• Molecular Formular: C26H42N7O18P3S
• Molecular Mass: 865.634063
• Monoisotopic Mass: 865.15198843
• SMILES: CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc23)[C@H](O)[C@@H]1OP(=O)(O)O
• Canonical SMILES: O=C(NCCSC(=O)C(C(=O)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/C26H42N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-13,15,18-20,24,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t13?,15-,18-,19-,20-,24-/m1/s1
• InChIKey: NHNODHRSCRALBF-JGCWONBBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3S)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2-methyl-3-oxobutanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
• IUPAC Traditional name: 2-Methylacetoacetyl-CoA
• Synonyms: 2-Methylacetoacetyl-CoA

Database IDs

• CAS Number: 6712-01-2
• PubChem SID: 162219631
• PubChem CID: 22833561; 53
• Chemspider ID: 17216071
• MeSH Name: 2-methylacetoacetyl-coenzyme+A
• Wikipedia Title: 2-Methylacetoacetyl-CoA

CALCULATED PROPERTIES

• Acid pKa: 0.82524794
• H Acceptors: 18
• H Donor: 9
• LogD (pH = 5.5): -9.762558
• LogD (pH = 7.4): -11.378969
• Log P: -5.162534
• Molar Refractivity: 186.6777 cm^3
• Polarizability: 74.324356 Å^3
• Polar Surface Area: 380.7 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false