2'-cytidylic acid

Identification

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Name
2'-cytidylic acid
Accession Number
DB03765  (EXPT00808)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • 2'-CMP
  • 2'-cytidinephosphoric acid
  • cytidine 2'-phosphate
  • Cytidine-2'-monophosphate
  • Cytidine, 2'-phosphate
Categories
UNII
KBN4598ZJQ
CAS number
85-94-9
Weight
Average: 323.1965
Monoisotopic: 323.051850951
Chemical Formula
C9H14N3O8P
InChI Key
YQUAKORMLHPSLZ-XVFCMESISA-N
InChI
InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(20-21(16,17)18)6(14)4(3-13)19-8/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
IUPAC Name
{[(2R,3R,4R,5R)-4-hydroxy-2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid
SMILES
[H][C@]1(CO)O[C@@]([H])(N2C=CC(=N)N=C2O)[C@]([H])(OP(O)(O)=O)[C@]1([H])O

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
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
KEGG Compound
C03104
PubChem Compound
101544
PubChem Substance
46508149
ChemSpider
91754
BindingDB
50298711
ChEBI
28507
ChEMBL
CHEMBL582887
HET
C2P
PDB Entries
1jvu / 1rob

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
PropertyValueSource
pKa0.8MERCK INDEX (1996); pK1
Predicted Properties
PropertyValueSource
Water Solubility5.46 mg/mLALOGPS
logP-2ALOGPS
logP-3.2ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)0.65ChemAxon
pKa (Strongest Basic)2.43ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area176.13 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity76.83 m3·mol-1ChemAxon
Polarizability26.86 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.5494
Blood Brain Barrier+0.9466
Caco-2 permeable-0.7894
P-glycoprotein substrateNon-substrate0.8318
P-glycoprotein inhibitor INon-inhibitor0.9167
P-glycoprotein inhibitor IINon-inhibitor0.9511
Renal organic cation transporterNon-inhibitor0.9585
CYP450 2C9 substrateNon-substrate0.7482
CYP450 2D6 substrateNon-substrate0.8484
CYP450 3A4 substrateNon-substrate0.6279
CYP450 1A2 substrateNon-inhibitor0.9184
CYP450 2C9 inhibitorNon-inhibitor0.9002
CYP450 2D6 inhibitorNon-inhibitor0.9055
CYP450 2C19 inhibitorNon-inhibitor0.8922
CYP450 3A4 inhibitorNon-inhibitor0.935
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9627
Ames testNon AMES toxic0.8304
CarcinogenicityNon-carcinogens0.8639
BiodegradationNot ready biodegradable0.7558
Rat acute toxicity2.3044 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9807
hERG inhibition (predictor II)Non-inhibitor0.8526
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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 pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Pentose phosphates
Alternative Parents
Glycosylamines / Monoalkyl phosphates / Hydroxypyrimidines / Hydropyrimidines / Tetrahydrofurans / Heteroaromatic compounds / Secondary alcohols / Oxacyclic compounds / Azacyclic compounds / Primary alcohols
show 4 more
Substituents
Pentose phosphate / Glycosyl compound / N-glycosyl compound / Hydroxypyrimidine / Monoalkyl phosphate / Hydropyrimidine / Organic phosphoric acid derivative / Phosphoric acid ester / Pyrimidine / Alkyl phosphate
show 14 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
cytidine phosphate, pyrimidine ribonucleoside 2'-monophosphate (CHEBI:28507)

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. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
  3. 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 05:55