7-Methyl-7,8-dihydroguanosine 5'-(tetrahydrogen triphosphate)
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Identification
- Generic Name
- 7-Methyl-7,8-dihydroguanosine 5'-(tetrahydrogen triphosphate)
- DrugBank Accession Number
- DB03358
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 539.2229
Monoisotopic: 539.021959909 - Chemical Formula
- C11H20N5O14P3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCap-specific mRNA (nucleoside-2'-O-)-methyltransferase Not Available VACV - 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 purine ribonucleoside triphosphates. These are purine ribobucleotides with a triphosphate group linked to the ribose moiety.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- Purine nucleotides
- Sub Class
- Purine ribonucleotides
- Direct Parent
- Purine ribonucleoside triphosphates
- Alternative Parents
- Purine ribonucleoside monophosphates / Pentose phosphates / Glycosylamines / Purinones / Monosaccharide phosphates / Dialkylarylamines / Pyrimidones / Aminopyrimidines and derivatives / Monoalkyl phosphates / Vinylogous amides show 9 more
- Substituents
- 1,2-diol / Alcohol / Alkyl phosphate / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Dialkylarylamine / Glycosyl compound / Heteroaromatic compound show 28 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- BUJQMJUTTBGELS-KQYNXXCUSA-N
- InChI
- InChI=1S/C11H20N5O14P3/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h4,6-7,10,17-18H,2-3H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,13,14,19)/t4-,6-,7-,10-/m1/s1
- IUPAC Name
- ({[({[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-6,7,8,9-tetrahydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
- SMILES
- [H]N([H])C1=NC(=O)C2=C(N1[H])N(CN2C)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6323407
- PubChem Substance
- 46505476
- ChemSpider
- 4883406
- ZINC
- ZINC000036753028
- PDBe Ligand
- MGT
- PDB Entries
- 1av6 / 1p39 / 2a8t / 2jgb / 2px8 / 2vqz / 3wi1 / 4cb4 / 4eqk / 4es5 … show 23 more
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 logP -3.8 Chemaxon pKa (Strongest Acidic) 0.89 Chemaxon pKa (Strongest Basic) 5.02 Chemaxon Physiological Charge -4 Chemaxon Hydrogen Acceptor Count 16 Chemaxon Hydrogen Donor Count 8 Chemaxon Polar Surface Area 283.47 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 111.81 m3·mol-1 Chemaxon Polarizability 42.78 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.6061 Blood Brain Barrier + 0.5508 Caco-2 permeable - 0.6846 P-glycoprotein substrate Substrate 0.6905 P-glycoprotein inhibitor I Non-inhibitor 0.8888 P-glycoprotein inhibitor II Non-inhibitor 0.9885 Renal organic cation transporter Non-inhibitor 0.9464 CYP450 2C9 substrate Non-substrate 0.8504 CYP450 2D6 substrate Non-substrate 0.8296 CYP450 3A4 substrate Substrate 0.5316 CYP450 1A2 substrate Non-inhibitor 0.7536 CYP450 2C9 inhibitor Non-inhibitor 0.8499 CYP450 2D6 inhibitor Non-inhibitor 0.8069 CYP450 2C19 inhibitor Non-inhibitor 0.8437 CYP450 3A4 inhibitor Non-inhibitor 0.8561 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9612 Ames test Non AMES toxic 0.7578 Carcinogenicity Non-carcinogens 0.8859 Biodegradation Not ready biodegradable 0.8916 Rat acute toxicity 2.4640 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.943 hERG inhibition (predictor II) Non-inhibitor 0.6651
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 165.29036 predictedDeepCCS 1.0 (2019) [M+H]+ 167.18578 predictedDeepCCS 1.0 (2019) [M+Na]+ 173.63216 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- VACV
- Pharmacological action
- Unknown
- General Function
- Translation elongation factor activity
- Specific Function
- Displays methyltransferase, positive regulation of the poly(A) polymerase and transcription elongation activities. Involved in the modification of both mRNA ends and in intermediate and late gene p...
- Gene Name
- PAPS
- Uniprot ID
- P07617
- Uniprot Name
- Cap-specific mRNA (nucleoside-2'-O-)-methyltransferase
- Molecular Weight
- 38887.65 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52