NAV

2'-cytidylic acid

Identification

Generic Name
2'-cytidylic acid
DrugBank Accession Number
DB03765
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 323.1965
Monoisotopic: 323.051850951
Chemical Formula
C9H14N3O8P
Synonyms
  • 2'-CMP
  • 2'-cytidinephosphoric acid
  • Cytidine 2'-phosphate
  • Cytidine-2'-monophosphate
  • Cytidine, 2'-phosphate
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Pharmacology

Indication

Not Available

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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

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
Chemical TaxonomyProvided by Classyfire
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
Alcohol / Alkyl phosphate / Aromatic heteromonocyclic compound / Azacycle / Glycosyl compound / Heteroaromatic compound / Hydrocarbon derivative / Hydropyrimidine / Hydroxypyrimidine / Monoalkyl phosphate
show 14 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
cytidine phosphate, pyrimidine ribonucleoside 2'-monophosphate (CHEBI:28507)
Affected organisms
Not Available

Chemical Identifiers

UNII
KBN4598ZJQ
CAS number
85-94-9
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)-2-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid
SMILES
NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(O)(O)=O

References

General References
Not Available
KEGG Compound
C03104
PubChem Compound
101544
PubChem Substance
46508149
ChemSpider
91754
BindingDB
50298711
ChEBI
28507
ChEMBL
CHEMBL582887
ZINC
ZINC000004096023
PDBe Ligand
C2P
PDB Entries
1jvu / 1rob

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
PropertyValueSource
pKa0.8MERCK INDEX (1996); pK1
Predicted Properties
PropertyValueSource
Water Solubility17.4 mg/mLALOGPS
logP-2ALOGPS
logP-2.9Chemaxon
logS-1.3ALOGPS
pKa (Strongest Acidic)0.65Chemaxon
pKa (Strongest Basic)4.18Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area175.14 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity65.42 m3·mol-1Chemaxon
Polarizability27.07 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
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-MSsplash10-0002-9110000000-76c4763769592e6ae254
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0209000000-a7602249095bccf22689
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0019000000-e888bdf86bab68bc3bed
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03k9-0913000000-64710896c7e30b6080fe
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-4190000000-b9e3122794c0dba161c7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-9711000000-442453965288304f7d33
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9110000000-66798d32945b05ab8db5
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]-181.2852939
predicted
DarkChem Lite v0.1.0
[M-H]-157.52544
predicted
DeepCCS 1.0 (2019)
[M+H]+181.2472939
predicted
DarkChem Lite v0.1.0
[M+H]+159.8642
predicted
DeepCCS 1.0 (2019)
[M+Na]+181.2012939
predicted
DarkChem Lite v0.1.0
[M+Na]+166.63931
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Ribonuclease pancreatic
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. [Article]
  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. [Article]
  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. [Article]

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