General Information of the Compound
Compound ID
CP0036494
Compound Name
DEOXYCYTIDINE
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Synonyms
2'-dC
3h-deoxycytidine
4-amino-1-(2-deoxypentofuranosyl)pyrimidin-2(1H)-one
4-amino-1-(4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-one
4-amino-1-[4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2(1H)-one
4-amino-1-[4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one
40093-94-5
AC1L19OG
ACMC-209rv6
CYTIDINE, 2'-DEOXY-
Cytosine deoxy nucleoside hydrochloride
Cytosine deoxyribonucleoside
DEOXYCYTIDINE
Desoxycytidine
NCIOpen2_004589
Oprea1_817993
TimTec1_003892
bmse000323
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Structure
Formula
C9H13N3O4
Molecular Weight
227.22
Canonical SMILES
Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1
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InChI
InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1
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InChIKey
CKTSBUTUHBMZGZ-SHYZEUOFSA-N
CAS
56905-41-0
Physicochemical Property
logP
-1.5338
Rotatable Bonds
2
Heavy Atom Count
16
Polar Areas
110.6
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
16

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 13711
SID: 14822820
ChEMBL ID
CHEMBL66115
DrugBank ID
DB02594
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02581, Cytidine deaminase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000148 Huh-7 Homo sapiens (Human)  1
1
Km = 41000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01831, Deoxycytidine kinase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000063 Hep-G2 Homo sapiens (Human)  1
1
Km = 400 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Km = 1100 nM
2 Km = 2800 nM
Clinical Information about the Compound
Drug 1 ( DEOXYCYTIDINE )
Drug Name DEOXYCYTIDINE
Indication
Acute myeloid leukaemia
Approved
Target(s)
Thymidine kinase 1 (TK1)
Inhibitor