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5-Formyl-2'-deoxy-cytidine-5'-monophosphate

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Overview

Structure
DrugBank ID
DB04603
Type
Small Molecule
US Approved
NO
Other Approved
NO
Patents
0
Indicated Conditions
0
Clinical Trials
Phase 0
0
Phase 1
0
Phase 2
0
Phase 3
0
Phase 4
0

Identification

Generic Name
5-Formyl-2'-deoxy-cytidine-5'-monophosphate
DrugBank Accession Number
DB04603
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 335.2072
Monoisotopic: 335.051850951
Chemical Formula
C10H14N3O8P
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
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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 pyrimidine 2'-deoxyribonucleoside monophosphates. These are pyrimidine nucleotides with a monophosphate group linked to the ribose moiety lacking a hydroxyl group at position 2.
Kingdom
Organic compounds
Super Class
Nucleosides, nucleotides, and analogues
Class
Pyrimidine nucleotides
Sub Class
Pyrimidine deoxyribonucleotides
Direct Parent
Pyrimidine 2'-deoxyribonucleoside monophosphates
Alternative Parents
Pyrimidones / Monoalkyl phosphates / Aryl-aldehydes / Aminopyrimidines and derivatives / Imidolactams / Hydropyrimidines / Vinylogous amides / Oxolanes / Heteroaromatic compounds / Secondary alcohols
show 5 more
Substituents
Alcohol / Aldehyde / Alkyl phosphate / Amine / Aminopyrimidine / Aromatic heteromonocyclic compound / Aryl-aldehyde / Azacycle / Heteroaromatic compound / Hydrocarbon derivative
show 19 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
HDFNXAHZEYLDBJ-XLPZGREQSA-N
InChI
InChI=1S/C10H14N3O8P/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(21-8)4-20-22(17,18)19/h2-3,6-8,15H,1,4H2,(H2,11,12,16)(H2,17,18,19)/t6-,7+,8+/m0/s1
IUPAC Name
{[(2R,3S,5R)-5-(4-amino-5-formyl-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid
SMILES
NC1=NC(=O)N(C=C1C=O)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1

References

General References
Not Available
PubChem Compound
15081829
PubChem Substance
46507842
ChemSpider
25057202
ZINC
ZINC000058632385
PDBe Ligand
5FC
PDB Entries
1ve8 / 4qc7 / 4qkk / 4r2d / 4r2q / 5d9y / 5kl4 / 5mvu / 5ytd / 5z3n …
show 2 more

Clinical Trials

Clinical Trials
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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
logP-2.6Chemaxon
pKa (Strongest Acidic)1.16Chemaxon
pKa (Strongest Basic)3.14Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area171.98 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity69.06 m3·mol-1Chemaxon
Polarizability28.39 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-01ot-9401000000-054313bef5e6c8eb1728
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00lr-2009000000-59f85214dde6cc4b273c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000l-0954000000-1518301e41447a9daa79
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-1900000000-0e93a460a28af4bbdfc2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9002000000-f380d951fd47b2ef92ae
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-006x-1920000000-e4731756de63f156c760
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004j-9120000000-48bd1e3e0d9b9d0a3560
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]-159.92238
predicted
DeepCCS 1.0 (2019)
[M+H]+162.28581
predicted
DeepCCS 1.0 (2019)
[M+Na]+168.80237
predicted
DeepCCS 1.0 (2019)

Drug created at September 11, 2007 17:48 / Updated at June 12, 2020 16:52