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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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).