5-[(2-{3-[(2R)-3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-5-oxopent-3-enoic acid

• ChemBase ID: 127580
• Molecular Formular: C26H40N7O19P3S
• Molecular Mass: 879.617583
• Monoisotopic Mass: 879.13125299
• SMILES: O=C(O)C/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(ncnc23)N)[C@H](O)[C@@H]1OP(=O)(O)O
• Canonical SMILES: O=C(NCCSC(=O)/C=C/CC(=O)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
• InChI: InChI=1S/C26H40N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h3,5,12-14,19-21,25,38-39H,4,6-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t14-,19-,20-,21+,25-/m1/s1
• InChIKey: URTLOTISFJPPOU-CKRMAKSASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-{3-[(2R)-3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-5-oxopent-3-enoic acid
• IUPAC Traditional name: 5-[(2-{3-[(2R)-3-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-5-oxopent-3-enoic acid
• Synonyms: Glutaconyl-coenzyme A; Glutaconyl-CoA

Database IDs

• CAS Number: 6712-05-6
• PubChem SID: 162221899
• PubChem CID: 9543050
• Chemspider ID: 7822023
• MeSH Name: glutaconyl-coenzyme+A
• Wikipedia Title: Glutaconyl-CoA

CALCULATED PROPERTIES

• Acid pKa: 0.82502234
• H Acceptors: 19
• H Donor: 10
• LogD (pH = 5.5): -11.417373
• LogD (pH = 7.4): -14.726496
• Log P: -5.426945
• Molar Refractivity: 188.7956 cm^3
• Polarizability: 74.61917 Å^3
• Polar Surface Area: 400.93 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false