General Information of the Compound
Compound ID
CP0378585
Compound Name
2''-C-Mecytosine
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Structure
Formula
C10H15N3O5
Molecular Weight
257.246
Canonical SMILES
C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O
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InChI
InChI=1S/C10H15N3O5/c1-10(17)7(15)5(4-14)18-8(10)13-3-2-6(11)12-9(13)16/h2-3,5,7-8,14-15,17H,4H2,1H3,(H2,11,12,16)/t5-,7-,8-,10-/m1/s1
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InChIKey
PPUDLEUZKVJXSZ-VPCXQMTMSA-N
Physicochemical Property
logP
-2.1729
Rotatable Bonds
2
Heavy Atom Count
18
Polar Areas
130.83
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
8
Complexity
18

"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: 500902
SID: 15122422
ChEMBL ID
CHEMBL438605
DrugBank ID
DB13921
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 = 3100000 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 = 914000 nM
   TI
   LI
   LO
   TS
Protein ID: PT00013, RNA-directed RNA polymerase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000148 Huh-7 Homo sapiens (Human)  1
1
EC50 = 2800 nM
   TI
   LI
   LO
   TS