Deoxycytidine

HCID 13711

Basic information

CAS
56905-41-0
Standard SMILES
Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1
InChIKey
CKTSBUTUHBMZGZ-SHYZEUOFSA-N
Molecular formula
C9H13N3O4
Average molar mass
227.22 g/mol
Monoisotopic mass
227.0906059

Overview

2'-deoxycytidine is a pyrimidine 2'-deoxyribonucleoside having cytosine as the nucleobase. It has a role as a mouse metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a human metabolite. It is functionally related to a cytosine.

Names & identifiers

Preferred name
Deoxycytidine
IUPAC
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
English name
951-77-9
Molecular formula
C9H13N3O4
Molecular weight
227.22

Names & synonyms

2'-deoxycytidine951-77-9deoxycytidineCYTIDINE, 2'-DEOXY-Deoxyribose cytidineCytosine deoxyribosidedCYDDoxecitineDesoxycytidinCytosine, deoxyribonucleoside4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one0W860991D6
Show more names
CHEBI:15698DTXSID70883620MT-1621 COMPONENT 2'-DEOXYCYTIDINE4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one4-amino-1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl)-1,2-dihydropyrimidin-2-one4-amino-1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl)pyrimidin-2-oneDeoxyriboside, CytosineRefChem:585745

Database identifiers

CAS
56905-41-0、951-77-9
PubChem CID
13711
DTXSID
DTXSID70883620
ChEMBL
CHEMBL66115
ChEBI
CHEBI:15698
UNII
0W860991D6
EC Number
213-454-1
Nikkaji
J14.406A

Properties

Computed structural properties

XLogP
-1.8
Topological polar surface area
108 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
4
Rotatable bonds
2
Heavy atoms
16

Experimental & physicochemical properties

Chemical ClassesBiological Agents -> Nucleic Acids and Derivatives
DrugsPharmaceuticals -> Listed in ZINC15
LogP-1.77
Solubility870 mg/mL
Human Drugs · 2 items

FDA approved drugs -> Active ingredient

FDA approved drugs -> Active ingredient

Melting Point207 - 210 °C

Safety & regulation

GHS classification

GHS Classification · 3 items

This chemical does not meet GHS hazard criteria for 92.3% (12 of 13) of all reports.

Not Classified

Aggregated GHS information provided per 13 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesNot Classified

Chemistry & industry

Pharmacology

Protein BindingIn vitro plasma protein binding of doxecitine was less than 10% over the concentration range between 0.23 mcg/mL and 23 mcg/mL.
Pharmacodynamics · 1 item

Doxecitine's primary action is a substrate enhancement therapy that corrects the nucleoside imbalance caused by TK2d deficiency. The goal is to provide a high systemic concentration of deoxycytidine and deoxythymidine that can be utilized by unaffected salvage pathways. This action restores the synthesis of mitochondrial DNA (mtDNA) precursors, leading to the restoration of mtDNA copy number and subsequent improvement in respiratory chain enzyme (RCE) activities in affected tissues. This systemic correction counteracts the relentless muscle weakness and respiratory failure characteristic of TK2d, resulting in the amelioration of myopathy, delay of disease onset, and significantly prolonged survival in both preclinical models and patients.

Mechanism of Action · 1 item

The progressive, often fatal myopathy seen in Thymidine Kinase 2 deficiency (TK2d) is caused by mutations in the nuclear TK2 gene, leading to a dysfunctional or deficient mitochondrial TK2 enzyme. This enzyme is essential for phosphorylating the pyrimidine nucleosides doxecitine (dC) and thymidine (dT) into dCMP and dTMP, which are precursors for the deoxyribonucleotide triphosphates (dNTPs) required for mitochondrial DNA (mtDNA) maintenance and replication. The resulting metabolic block causes severe mtDNA depletion and dysfunction of the mitochondrial respiratory chain.[] Doxecitine, in combination with doxribtimine, functions as a nucleoside substrate enhancement therapy that successfully bypasses the defective mitochondrial pathway. The high concentrations of exogenous dC and dT are primarily phosphorylated by intact cytosolic salvage enzymes, specifically Deoxycytidine Kinase (dCK) and Thymidine Kinase 1 (TK1). The nucleosides are actively transported into cells and across the blood-brain barrier via equilibrative nucleoside transporters. The resulting phosphorylated dNTP precursors are then made available to the mitochondria. This replenishes the critically depleted dNTP pools, which facilitates the replication of mtDNA by the mitochondrial DNA Polymerase gamma.

Biological Half-LifeThe mean half-life was approximately 1 hour for doxecitine following a single oral administration of 133 mg/kg doxecitine under fed conditions in healthy adult subjects.
Metabolism/Metabolites · 1 item

Doxecitine is primarily degraded by cytidine deaminase to its nucleobases and the 2-deoxy-α-D-ribose 1-phosphate moiety. Intermediate products of doxecitine catabolism are deoxyuridine, uracil, and dihydrouracil with the end products β-alanine, ammonia, and carbon dioxide (CO2).

Absorption, Distribution and Excretion · 2 items

Doxecitine is administered orally, with rapid absorption and plasma concentrations returning to near baseline within 8 to 12 hours. The absolute bioavailability of doxecitine following oral administration has not been determined. The median time to peak plasma concentration (Tmax) was approximately two hours for doxecitine.

Urinary excretion of intact doxecitine and doxribtimine was <1% of the dose in healthy subjects following an oral administration of doxecitine and doxribtimine.

Uses & manufacturing

General Manufacturing InformationCytidine, 2'-deoxy-: ACTIVE

Suppliers100 total

北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
苏州华赛生物工程技术有限公司0512-89581819; 18915732708 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]

Related reactions

25 records

Compound notes

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