methyl 2-[3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]acetate

C18H20BrN5O4 — CID 23079486

IUPACmethyl 2-[3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]acetate
SMILESCOCCOc1nc(N)c2nc(Br)n(Cc3cccc(CC(=O)OC)c3)c2n1
InChIInChI=1S/C18H20BrN5O4/c1-26-6-7-28-18-22-15(20)14-16(23-18)24(17(19)21-14)10-12-5-3-4-11(8-12)9-13(25)27-2/h3-5,8H,6-7,9-10H2,1-2H3,(H2,20,22,23)
InChIKeyVSNLIELUDQTCSP-UHFFFAOYSA-N
MW450.29 g/mol
LogP1.96
Rot. Bonds8

About methyl 2-[3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]acetate

methyl 2-[3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]acetate (PubChem CID 23079486) has the molecular formula C18H20BrN5O4 and a molecular weight of 450.29 g/mol. Its IUPAC name is methyl 2-[3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]acetate
PubChem CID23079486
Molecular FormulaC18H20BrN5O4
Molecular Weight450.29 g/mol
Exact Mass449.07
IUPAC Namemethyl 2-[3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]acetate
SMILESCOCCOc1nc(N)c2nc(Br)n(Cc3cccc(CC(=O)OC)c3)c2n1
InChIInChI=1S/C18H20BrN5O4/c1-26-6-7-28-18-22-15(20)14-16(23-18)24(17(19)21-14)10-12-5-3-4-11(8-12)9-13(25)27-2/h3-5,8H,6-7,9-10H2,1-2H3,(H2,20,22,23)
InChIKeyVSNLIELUDQTCSP-UHFFFAOYSA-N
XLogP1.96
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.29
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

8-bromo-9-[(3-diethoxyphosphorylphenyl)methyl]-2-(2-methoxyethoxy)purin-6-amine
CID 86617440
methyl 2-[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate
CID 23158703
methyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)purin-9-yl]methyl]phenyl]acetate
CID 23158758
methyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate
CID 11531154
methyl 2-[3-[[6-amino-2-(4,4,4-trifluorobutoxy)purin-9-yl]methyl]phenyl]acetate
CID 23158739
bis[2-[6-amino-2-(2-methoxyethoxy)-9-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]purin-8-yl]propan-2-yl] carbonate
CID 141229366
methyl 2-[3-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethylamino]phenyl]acetate
CID 58551943
6-amino-9-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;ethane
CID 143605693
[1-[2-[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]ethoxy]-2-phenylethyl]-butan-2-yloxyphosphinic acid
CID 87621115
methyl 2-[3-[[6-amino-2-(pyridin-2-ylmethoxy)purin-9-yl]methyl]phenyl]acetate
CID 23158679
9-benzyl-2-(2-methoxyethoxy)-8-(methylideneamino)purin-6-amine
CID 71154032
propan-2-yl 2-[[[3-[[6-amino-8-ethoxycarbonyloxy-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methyl-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate
CID 24899452

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]acetate (CID 23079486) is methyl 2-[3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]acetate is COCCOc1nc(N)c2nc(Br)n(Cc3cccc(CC(=O)OC)c3)c2n1.
What is the InChIKey of methyl 2-[3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]acetate?
The InChIKey is VSNLIELUDQTCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN5O4/c1-26-6-7-28-18-22-15(20)14-16(23-18)24(17(19)21-14)10-12-5-3-4-11(8-12)9-13(25)27-2/h3-5,8H,6-7,9-10H2,1-2H3,(H2,20,22,23).
What are the key properties of methyl 2-[3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]acetate?
methyl 2-[3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]acetate has a molecular weight of 450.29 g/mol, XLogP of 1.96, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]acetate is sourced from PubChem (CID 23079486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).