General Information of the Compound
Compound ID
CP0077024
Compound Name
2-Amino-9-(2-hydroxy-ethoxymethyl)-5,9-dihydro-purin-6-one
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Synonyms
2-Amino-9-((2-hydroxyethoxy)methyl)-1H-purin-6(9H)-one
59277-89-3
9-((2-Hydroxyethoxy)methyl)guanine
9-(2-Hydroxyethoxy)methylguanine
9-HYROXYETHOXYMETHYLGUANINE
9-[(2-Hydroxyethoxy)methyl]guanine
ACYCLOVIR SODIUM
Acicloftal
Aciclovier
Aciclovir
Aciclovirum
Aciclovirum [INN-Latin]
Aciclovirum [Latin]
Acycloguanosine
Acyclovir-side chain-2-3H
BW-248U
CCRIS 1953
CHEBI:2453
Cargosil
DRG-0008
Iontophoretic acyclovir
NSC 645011
Sitavig
UNII-X4HES1O11F
Vipral
Virorax
W-248-U
Wellcome-248U
Zovir
Zovirax
Zyclir
acyclovir
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Structure
Formula
C8H11N5O3
Molecular Weight
225.208
Canonical SMILES
Nc1nc2n(COCCO)cnc2c(=O)[nH]1
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InChI
InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)
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InChIKey
MKUXAQIIEYXACX-UHFFFAOYSA-N
CAS
59277-89-3
Physicochemical Property
logP
-1.3318
Rotatable Bonds
4
Heavy Atom Count
16
Polar Areas
119.05
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: 135398513
SID: 12013356
ChEMBL ID
CHEMBL184
DrugBank ID
DB00787
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: PT02209, Organic anion transporter 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000088 Flp-In-293 Homo sapiens (Human)  1
1
Km = 772000 nM
   TI
   LI
   LO
   TS
Protein ID: PT06420, POU domain, class 2, transcription factor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000088 Flp-In-293 Homo sapiens (Human)  1
1
Km = 94000 nM
   TI
   LI
   LO
   TS
Protein ID: PT04064, Solute carrier family 22 member 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000088 Flp-In-293 Homo sapiens (Human)  1
1
Km = 839000 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Aciclovir )
Drug Name Aciclovir
Company GlaxoSmithKline
Indication
Virus infection
Approved
Herpes simplex virus infection
Phase 3
Target(s)
Herpes simplex virus DNA polymerase UL30 (HSV UL30)
Modulator
Varicella-zoster virus DNA polymerase (VZV ORF28)
Modulator