7-Methyl-7,8-dihydroguanosine 5'-(dihydrogen phosphate)

Identification

Name
7-Methyl-7,8-dihydroguanosine 5'-(dihydrogen phosphate)
Accession Number
DB04259  (EXPT00313)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 379.2631
Monoisotopic: 379.089299089
Chemical Formula
C11H18N5O8P
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
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

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 205 more

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility8.67 mg/mLALOGPS
logP-1.7ALOGPS
logP-2.8ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)1.22ChemAxon
pKa (Strongest Basic)4.98ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area190.41 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity90.06 m3·mol-1ChemAxon
Polarizability33.8 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.5771
Blood Brain Barrier+0.6827
Caco-2 permeable-0.6844
P-glycoprotein substrateSubstrate0.6796
P-glycoprotein inhibitor INon-inhibitor0.9029
P-glycoprotein inhibitor IINon-inhibitor0.9917
Renal organic cation transporterNon-inhibitor0.9407
CYP450 2C9 substrateNon-substrate0.865
CYP450 2D6 substrateNon-substrate0.8298
CYP450 3A4 substrateSubstrate0.5311
CYP450 1A2 substrateNon-inhibitor0.7851
CYP450 2C9 inhibitorNon-inhibitor0.8461
CYP450 2D6 inhibitorNon-inhibitor0.8203
CYP450 2C19 inhibitorNon-inhibitor0.8398
CYP450 3A4 inhibitorNon-inhibitor0.8319
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9662
Ames testNon AMES toxic0.7517
CarcinogenicityNon-carcinogens0.8818
BiodegradationNot ready biodegradable0.9119
Rat acute toxicity2.3843 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9411
hERG inhibition (predictor II)Non-inhibitor0.7306
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
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Substituents
Purine ribonucleoside monophosphate / Pentose-5-phosphate / Pentose phosphate / N-glycosyl compound / Glycosyl compound / Purinone / Pentose monosaccharide / Monosaccharide phosphate / Purine / Imidazopyrimidine
show 28 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on June 13, 2005 07:24 / Updated on June 12, 2020 10:52

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