NAV

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

Identification

Generic Name
7-Methyl-7,8-dihydroguanosine 5'-(dihydrogen phosphate)
DrugBank Accession Number
DB04259
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 379.2631
Monoisotopic: 379.089299089
Chemical Formula
C11H18N5O8P
Synonyms
Not Available
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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
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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
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 307 more

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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/MSsplash10-0159-0904000000-9ba31527dd198d3d372a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-6009000000-ca95eca1f551c6168b9a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-547d5c174a8901829b40
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-8009000000-f05578e1b1be0d570ca3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-cce0f5badf3f117b6a2c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9212000000-d28d357731546062a2de
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-155.60799
predicted
DeepCCS 1.0 (2019)
[M+H]+157.72035
predicted
DeepCCS 1.0 (2019)
[M+Na]+163.63286
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52