General Information of the Compound
Compound ID
CP0847756
Compound Name
4-Amino-1-(4-hydroxy-5-hydroxymethyl-3-methyl-tetrahydro-furan-2-yl)-1H-pyrimidin-2-one
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Structure
Formula
C10H15N3O4
Molecular Weight
241.247
Canonical SMILES
C[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O
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InChI
InChI=1S/C10H15N3O4/c1-5-8(15)6(4-14)17-9(5)13-3-2-7(11)12-10(13)16/h2-3,5-6,8-9,14-15H,4H2,1H3,(H2,11,12,16)/t5-,6-,8+,9-/m1/s1
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InChIKey
DYPDKNUWDNOWPU-MTSNSDSCSA-N
CAS
115494-53-6
Physicochemical Property
logP
-1.2878
Rotatable Bonds
2
Heavy Atom Count
17
Polar Areas
110.6
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
17

"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: 130783
SID: 16387595
ChEMBL ID
CHEMBL225276
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: PT01831, Deoxycytidine kinase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000063 Hep-G2 Homo sapiens (Human)  1
1
Km = 46200 nM
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   LI
   LO
   TS