NAV

Cytidine 3'-monophosphate

Identification

Generic Name
Cytidine 3'-monophosphate
DrugBank Accession Number
DB01961
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 323.1965
Monoisotopic: 323.051850951
Chemical Formula
C9H14N3O8P
Synonyms
  • 3'-CMP
  • 3'-Cytidylic acid
  • Cytidine 3'-phosphate
  • Cytidine-3'-monophosphate
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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 / Monosaccharide phosphates / Monoalkyl phosphates / Hydroxypyrimidines / Hydropyrimidines / Tetrahydrofurans / Heteroaromatic compounds / Secondary alcohols / Oxacyclic compounds / Azacyclic compounds
show 5 more
Substituents
Alcohol / Alkyl phosphate / Aromatic heteromonocyclic compound / Azacycle / Glycosyl compound / Heteroaromatic compound / Hydrocarbon derivative / Hydropyrimidine / Hydroxypyrimidine / Monoalkyl phosphate
show 15 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
cytidine 3'-phosphate, pyrimidine ribonucleoside 3'-monophosphate (CHEBI:53013)
Affected organisms
Not Available

Chemical Identifiers

UNII
6DZL5I6D4D
CAS number
84-52-6
InChI Key
UOOOPKANIPLQPU-XVFCMESISA-N
InChI
InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/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,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid
SMILES
NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]1O

References

General References
Not Available
KEGG Compound
C05822
PubChem Compound
66535
PubChem Substance
46508759
ChemSpider
59906
BindingDB
50233301
ChEBI
53013
ChEMBL
CHEMBL258728
ZINC
ZINC000004096919
PDBe Ligand
C3P
PDB Entries
1rpf / 3djv / 5et4 / 5ogh

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 Solubility17.6 mg/mLALOGPS
logP-2ALOGPS
logP-2.9Chemaxon
logS-1.3ALOGPS
pKa (Strongest Acidic)0.8Chemaxon
pKa (Strongest Basic)4.19Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area175.14 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity65.42 m3·mol-1Chemaxon
Polarizability26.91 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.6318
Blood Brain Barrier+0.9666
Caco-2 permeable-0.7886
P-glycoprotein substrateNon-substrate0.8256
P-glycoprotein inhibitor INon-inhibitor0.9136
P-glycoprotein inhibitor IINon-inhibitor0.8978
Renal organic cation transporterNon-inhibitor0.9468
CYP450 2C9 substrateNon-substrate0.7132
CYP450 2D6 substrateNon-substrate0.8552
CYP450 3A4 substrateNon-substrate0.6117
CYP450 1A2 substrateNon-inhibitor0.9302
CYP450 2C9 inhibitorNon-inhibitor0.9111
CYP450 2D6 inhibitorNon-inhibitor0.9241
CYP450 2C19 inhibitorNon-inhibitor0.9013
CYP450 3A4 inhibitorNon-inhibitor0.9338
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9616
Ames testNon AMES toxic0.7988
CarcinogenicityNon-carcinogens0.8459
BiodegradationNot ready biodegradable0.8052
Rat acute toxicity2.2524 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9782
hERG inhibition (predictor II)Non-inhibitor0.8762
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-MSsplash10-0002-9500000000-319902c312a7464558d0
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-01t9-9053000000-98586caa88a9542b6869
MS/MS Spectrum - , negativeLC-MS/MSsplash10-03fr-9160000000-696e9f36a6aa3034e301
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0209000000-93bd2b6b74be3f2c93ab
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0019000000-855481e2995e2aacbce0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-08i0-0892000000-4dc818bb2c590f119009
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-3191000000-9a10759c95a7622fa472
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-2900000000-0338c998defd5a040bd8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9210000000-21f279922e353664a517
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]-181.6400939
predicted
DarkChem Lite v0.1.0
[M-H]-182.0292939
predicted
DarkChem Lite v0.1.0
[M-H]-156.16194
predicted
DeepCCS 1.0 (2019)
[M+H]+181.4471939
predicted
DarkChem Lite v0.1.0
[M+H]+180.9812939
predicted
DarkChem Lite v0.1.0
[M+H]+158.55751
predicted
DeepCCS 1.0 (2019)
[M+Na]+181.0396939
predicted
DarkChem Lite v0.1.0
[M+Na]+181.0602939
predicted
DarkChem Lite v0.1.0
[M+Na]+165.61482
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