7-Methyl-7,8-dihydroguanosine 5'-(dihydrogen phosphate)
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Identification
- Generic Name
- 7-Methyl-7,8-dihydroguanosine 5'-(dihydrogen phosphate)
- DrugBank Accession Number
- DB04259
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 379.2631
Monoisotopic: 379.089299089 - Chemical Formula
- C11H18N5O8P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- 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 purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- Purine nucleotides
- Sub Class
- Purine ribonucleotides
- Direct Parent
- Purine ribonucleoside monophosphates
- Alternative Parents
- Pentose phosphates / Glycosylamines / Purinones / Monosaccharide phosphates / Dialkylarylamines / Pyrimidones / Monoalkyl phosphates / Aminopyrimidines and derivatives / Vinylogous amides / Tetrahydrofurans 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
- ZMWJGXGSWZFZPJ-KQYNXXCUSA-N
- InChI
- InChI=1S/C11H18N5O8P/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(24-10)2-23-25(20,21)22/h4,6-7,10,17-18H,2-3H2,1H3,(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}phosphonic acid
- SMILES
- [H]N([H])C1=NC(=O)C2=C(N1[H])N(CN2C)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 165838
- PubChem Substance
- 46506194
- ChemSpider
- 145333
- ZINC
- ZINC000013543160
- PDBe Ligand
- 7MG
- PDB Entries
- 1c2w / 1ehz / 1evv / 1fcw / 1fir / 1h2t / 1h2u / 1jgo / 1jgp / 1jgq … show 315 more
Clinical Trials
- Clinical Trials
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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 8.67 mg/mL ALOGPS logP -1.7 ALOGPS logP -2.8 Chemaxon logS -1.6 ALOGPS pKa (Strongest Acidic) 1.22 Chemaxon pKa (Strongest Basic) 4.98 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 12 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 190.41 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 90.06 m3·mol-1 Chemaxon Polarizability 33.8 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 No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.5771 Blood Brain Barrier + 0.6827 Caco-2 permeable - 0.6844 P-glycoprotein substrate Substrate 0.6796 P-glycoprotein inhibitor I Non-inhibitor 0.9029 P-glycoprotein inhibitor II Non-inhibitor 0.9917 Renal organic cation transporter Non-inhibitor 0.9407 CYP450 2C9 substrate Non-substrate 0.865 CYP450 2D6 substrate Non-substrate 0.8298 CYP450 3A4 substrate Substrate 0.5311 CYP450 1A2 substrate Non-inhibitor 0.7851 CYP450 2C9 inhibitor Non-inhibitor 0.8461 CYP450 2D6 inhibitor Non-inhibitor 0.8203 CYP450 2C19 inhibitor Non-inhibitor 0.8398 CYP450 3A4 inhibitor Non-inhibitor 0.8319 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9662 Ames test Non AMES toxic 0.7517 Carcinogenicity Non-carcinogens 0.8818 Biodegradation Not ready biodegradable 0.9119 Rat acute toxicity 2.3843 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9411 hERG inhibition (predictor II) Non-inhibitor 0.7306
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0159-0904000000-9ba31527dd198d3d372a Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-6009000000-ca95eca1f551c6168b9a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0900000000-547d5c174a8901829b40 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-8009000000-f05578e1b1be0d570ca3 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0900000000-cce0f5badf3f117b6a2c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9212000000-d28d357731546062a2de 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]- 155.60799 predictedDeepCCS 1.0 (2019) [M+H]+ 157.72035 predictedDeepCCS 1.0 (2019) [M+Na]+ 163.63286 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52