Metabolite Guanfacine 3-glucuronide

Name
Guanfacine 3-glucuronide
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 438.21
Monoisotopic: 437.0392699
Chemical Formula
C15H17Cl2N3O8
InChI Key
QGPJARVHDMOHKC-GRJWACCOSA-N
InChI
InChI=1S/C15H17Cl2N3O8/c16-5-1-2-6(8(17)4(5)3-7(21)20-15(18)19)27-14-11(24)9(22)10(23)12(28-14)13(25)26/h1-2,9-12,14,22-24H,3H2,(H,25,26)(H4,18,19,20,21)/t9-,10-,11+,12-,14?/m1/s1
IUPAC Name
(2R,3R,4R,5S)-6-{3-[(carbamimidoylcarbamoyl)methyl]-2,4-dichlorophenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
NC(=N)NC(=O)CC1=C(Cl)C=CC(OC2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C(O)=O)=C1Cl
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0013900000-253e42de4d14bff07a60
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001c-3007900000-1fd64bb1dc063aa98cb7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ox-9021300000-83ed356e689868624c27
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-fc6f86206b862658d052
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-7698300000-b3d2496ac25af44b2afd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-053r-9154100000-f6df6731bfdacf553e70
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-187.76326
predicted
DeepCCS 1.0 (2019)
[M+H]+190.15881
predicted
DeepCCS 1.0 (2019)
[M+Na]+197.04735
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.376 mg/mLALOGPS
logP-0.49ALOGPS
logP-2.2Chemaxon
logS-3.1ALOGPS
pKa (Strongest Acidic)2.88Chemaxon
pKa (Strongest Basic)8.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count7Chemaxon
Polar Surface Area195.42 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity103.63 m3·mol-1Chemaxon
Polarizability38.78 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon