6-methyl-formycin A
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Identification
- Generic Name
- 6-methyl-formycin A
- DrugBank Accession Number
- DB03986
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 282.2758
Monoisotopic: 282.120229025 - Chemical Formula
- C11H16N5O4
- Synonyms
- 2-(7-amino-6-methyl-3H-pyrazolo[4,3-d]pyrimidin-3-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPurine nucleoside phosphorylase DeoD-type Not Available Escherichia coli (strain K12) - 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 c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- C-glycosyl compounds
- Alternative Parents
- Pentoses / Pyrazolopyrimidines / Aminopyrimidines and derivatives / Tetrahydrofurans / Pyrazoles / Heteroaromatic compounds / Secondary alcohols / Oxacyclic compounds / Dialkyl ethers / Azacyclic compounds show 5 more
- Substituents
- Alcohol / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / C-glycosyl compound / Dialkyl ether / Ether / Heteroaromatic compound show 16 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
- UHYKIYIKTWEXSX-LFAOKBQASA-O
- InChI
- InChI=1S/C11H15N5O4/c1-16-3-13-5-6(14-15-7(5)11(16)12)10-9(19)8(18)4(2-17)20-10/h3-4,8-10,17-19H,2H2,1H3,(H2,12,14,15)/p+1/t4-,8-,9-,10+/m1/s1
- IUPAC Name
- 7-amino-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-2H-pyrazolo[4,3-d]pyrimidin-6-ium
- SMILES
- [H][C@]1(O[C@H](CO)[C@@H](O)[C@H]1O)C1=C2N=C[N+](C)=C(N)C2=NN1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446658
- PubChem Substance
- 46506200
- ChemSpider
- 393956
- ZINC
- ZINC000004617929
- PDBe Ligand
- FM2
- PDB Entries
- 1k9s
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 8.28 mg/mL ALOGPS logP -3.1 ALOGPS logP -7.3 Chemaxon logS -1.6 ALOGPS pKa (Strongest Acidic) 8.87 Chemaxon pKa (Strongest Basic) -0.96 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 141.39 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 68.63 m3·mol-1 Chemaxon Polarizability 27.15 Å3 Chemaxon Number of Rings 3 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 + 0.9793 Blood Brain Barrier + 0.7783 Caco-2 permeable - 0.6867 P-glycoprotein substrate Non-substrate 0.5538 P-glycoprotein inhibitor I Non-inhibitor 0.9634 P-glycoprotein inhibitor II Non-inhibitor 0.9778 Renal organic cation transporter Non-inhibitor 0.9245 CYP450 2C9 substrate Non-substrate 0.8548 CYP450 2D6 substrate Non-substrate 0.8265 CYP450 3A4 substrate Non-substrate 0.5744 CYP450 1A2 substrate Non-inhibitor 0.8691 CYP450 2C9 inhibitor Non-inhibitor 0.9084 CYP450 2D6 inhibitor Non-inhibitor 0.931 CYP450 2C19 inhibitor Non-inhibitor 0.8806 CYP450 3A4 inhibitor Non-inhibitor 0.9446 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9614 Ames test Non AMES toxic 0.6638 Carcinogenicity Non-carcinogens 0.9108 Biodegradation Not ready biodegradable 0.9796 Rat acute toxicity 2.1719 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9382 hERG inhibition (predictor II) Non-inhibitor 0.9034
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-01vo-6950000000-cad8de98fb436ffde69a 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]- 160.9568 predictedDeepCCS 1.0 (2019) [M+H]+ 163.35236 predictedDeepCCS 1.0 (2019) [M+Na]+ 169.71582 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Purine-nucleoside phosphorylase activity
- Specific Function
- Cleavage of guanosine or inosine to respective bases and sugar-1-phosphate molecules.
- Gene Name
- deoD
- Uniprot ID
- P0ABP8
- Uniprot Name
- Purine nucleoside phosphorylase DeoD-type
- Molecular Weight
- 25949.68 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52