deoxycytidylyl-3',5'-guanosine

Identification

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Name
deoxycytidylyl-3',5'-guanosine
Accession Number
DB03326  (EXPT00901)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
52474-59-6
Weight
Average: 556.4232
Monoisotopic: 556.143125572
Chemical Formula
C19H25N8O10P
InChI Key
OBCJQWSXSLYWHI-GVKYBDNRSA-N
InChI
InChI=1S/C19H25N8O10P/c20-12-1-2-26(19(31)23-12)14-4-9(10(5-28)35-14)37-38(32,33)34-6-11-8(29)3-13(36-11)27-7-22-15-16(27)24-18(21)25-17(15)30/h1-2,7-11,13-14,28-29H,3-6H2,(H,32,33)(H2,20,23,31)(H3,21,24,25,30)/t8-,9?,10?,11+,13+,14?/m0/s1
IUPAC Name
{[5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}({[(2R,3S,5R)-3-hydroxy-5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)oxolan-2-yl]methoxy})phosphinic acid
SMILES
[H][C@]1(O)C[C@@]([H])(O[C@]1([H])COP(O)(=O)OC1([H])CC([H])(OC1([H])CO)N1C=CC(=N)N=C1O)N1C=NC2=C1NC(=N)N=C2O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
URibonuclease pancreaticNot AvailableHumans
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
  • Humans and other mammals
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
49866787
PubChem Substance
46504759
ChemSpider
25060733
HET
CGP
PDB Entries
1rca / 3fl0 / 3fl1 / 3rid

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 Solubility1.29 mg/mLALOGPS
logP-1.4ALOGPS
logP-5.4ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)-5.7ChemAxon
pKa (Strongest Basic)20.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area260.65 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity145.23 m3·mol-1ChemAxon
Polarizability50.27 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8397
Blood Brain Barrier+0.8446
Caco-2 permeable-0.7196
P-glycoprotein substrateSubstrate0.5773
P-glycoprotein inhibitor INon-inhibitor0.826
P-glycoprotein inhibitor IINon-inhibitor0.981
Renal organic cation transporterNon-inhibitor0.894
CYP450 2C9 substrateNon-substrate0.7892
CYP450 2D6 substrateNon-substrate0.8267
CYP450 3A4 substrateSubstrate0.5159
CYP450 1A2 substrateNon-inhibitor0.7954
CYP450 2C9 inhibitorNon-inhibitor0.8492
CYP450 2D6 inhibitorNon-inhibitor0.9093
CYP450 2C19 inhibitorNon-inhibitor0.885
CYP450 3A4 inhibitorNon-inhibitor0.6137
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9205
Ames testNon AMES toxic0.6684
CarcinogenicityNon-carcinogens0.7746
BiodegradationNot ready biodegradable0.9911
Rat acute toxicity2.5306 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9355
hERG inhibition (predictor II)Non-inhibitor0.6499
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

Classification
Not classified

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Ribonuclease a activity
Specific Function
Endonuclease that catalyzes the cleavage of RNA on the 3' side of pyrimidine nucleotides. Acts on single-stranded and double-stranded RNA.
Gene Name
RNASE1
Uniprot ID
P07998
Uniprot Name
Ribonuclease pancreatic
Molecular Weight
17644.125 Da
References
  1. Listgarten JN, Maes D, Wyns L, Aguilar CF, Palmer RA: Structure of the crystalline complex of deoxycytidylyl-3',5'-guanosine (3',5'-dCpdG) cocrystallized with ribonuclease at 1.9 A resolution. Acta Crystallogr D Biol Crystallogr. 1995 Sep 1;51(Pt 5):767-71. [PubMed:15299807]
  2. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on June 04, 2019 05:48