Identification
- Generic Name
- 6'-Methyl-Thiamin Diphosphate
- DrugBank Accession Number
- DB01682
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 6'-Methyl-Thiamin Diphosphate (DB01682)
- Weight
- Average: 438.333
Monoisotopic: 438.052792728 - Chemical Formula
- C13H20N4O7P2S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as thiamine phosphates. These are thiamine derivatives in which the hydroxyl group of the ethanol moiety is substituted by a phosphate group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazines
- Sub Class
- Pyrimidines and pyrimidine derivatives
- Direct Parent
- Thiamine phosphates
- Alternative Parents
- Organic pyrophosphates / Monoalkyl phosphates / Aminopyrimidines and derivatives / 4,5-disubstituted thiazoles / Imidolactams / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organooxygen compounds show 3 more
- Substituents
- 4,5-disubstituted 1,3-thiazole / Alkyl phosphate / Amine / Aminopyrimidine / Aromatic heteromonocyclic compound / Azacycle / Azole / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam show 14 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- XTYXJYCWAJSHCY-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H20N4O7P2S/c1-8-11(13(14)16-10(3)15-8)6-17-7-27-12(9(17)2)4-5-23-26(21,22)24-25(18,19)20/h7H,4-6H2,1-3H3,(H4-,14,15,16,18,19,20,21,22)
- IUPAC Name
- 3-[(4-amino-2,6-dimethylpyrimidin-5-yl)methyl]-5-(2-{[(hydrogen phosphonatooxy)(hydroxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
- SMILES
- CC1=C(CCO[P@](O)(=O)O[P@](O)([O-])=O)SC=[N+]1CC1=C(C)N=C(C)N=C1N
References
- General References
- Not Available
- External Links
- PDB Entries
- 1tkc
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.259 mg/mL ALOGPS logP -1 ALOGPS logP -6.7 Chemaxon logS -3.3 ALOGPS pKa (Strongest Acidic) 0.84 Chemaxon pKa (Strongest Basic) 7.07 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 171.8 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 98.62 m3·mol-1 Chemaxon Polarizability 38.73 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9992 Blood Brain Barrier + 0.908 Caco-2 permeable - 0.5624 P-glycoprotein substrate Non-substrate 0.55 P-glycoprotein inhibitor I Non-inhibitor 0.9055 P-glycoprotein inhibitor II Non-inhibitor 0.9061 Renal organic cation transporter Non-inhibitor 0.8741 CYP450 2C9 substrate Non-substrate 0.8208 CYP450 2D6 substrate Non-substrate 0.8116 CYP450 3A4 substrate Non-substrate 0.6132 CYP450 1A2 substrate Non-inhibitor 0.7312 CYP450 2C9 inhibitor Non-inhibitor 0.732 CYP450 2D6 inhibitor Non-inhibitor 0.8613 CYP450 2C19 inhibitor Non-inhibitor 0.6893 CYP450 3A4 inhibitor Non-inhibitor 0.9585 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8298 Ames test Non AMES toxic 0.6061 Carcinogenicity Non-carcinogens 0.8993 Biodegradation Not ready biodegradable 0.8 Rat acute toxicity 2.6489 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8688 hERG inhibition (predictor II) Non-inhibitor 0.5834
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 179.6507 predictedDeepCCS 1.0 (2019) [M+H]+ 182.04628 predictedDeepCCS 1.0 (2019) [M+Na]+ 188.65065 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:51