Metabolite Hexobarbital glutathione conjugate derivative
- Name
- Hexobarbital glutathione conjugate derivative
- Description
- Not Available
- Structure
Structure for Hexobarbital glutathione conjugate derivative
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 557.574
Monoisotopic: 557.179162927 - Chemical Formula
- C22H31N5O10S
- InChI Key
- KOIDTVHMKHPOSM-CVXASFDDSA-N
- InChI
- InChI=1S/C22H31N5O10S/c1-21(18(35)26-20(37)27(2)19(21)36)22(7-3-4-11(28)8-22)38-10-13(16(32)24-9-15(30)31)25-14(29)6-5-12(23)17(33)34/h12-13H,3-10,23H2,1-2H3,(H,24,32)(H,25,29)(H,30,31)(H,33,34)(H,26,35,37)/t12-,13-,21?,22?/m0/s1
- IUPAC Name
- (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-{[1-(1,5-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-3-oxocyclohexyl]sulfanyl}ethyl]carbamoyl}butanoic acid
- SMILES
- CN1C(=O)NC(=O)C(C)(C1=O)C1(CCCC(=O)C1)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 221.77745 predictedDeepCCS 1.0 (2019) [M+H]+ 224.17302 predictedDeepCCS 1.0 (2019) [M+Na]+ 230.08562 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.758 mg/mL ALOGPS logP -0.99 ALOGPS logP -4.8 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) 1.8 Chemaxon pKa (Strongest Basic) 9.32 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 242.37 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 128.77 m3·mol-1 Chemaxon Polarizability 53.44 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon