2-[2-(6-amino-2-methyl-8-oxo-7H-purin-9-yl)ethoxy]benzoic acid

C15H15N5O4 — CID 58552079

IUPAC2-[2-(6-amino-2-methyl-8-oxo-7H-purin-9-yl)ethoxy]benzoic acid
SMILESCc1nc(N)c2[nH]c(=O)n(CCOc3ccccc3C(=O)O)c2n1
InChIInChI=1S/C15H15N5O4/c1-8-17-12(16)11-13(18-8)20(15(23)19-11)6-7-24-10-5-3-2-4-9(10)14(21)22/h2-5H,6-7H2,1H3,(H,19,23)(H,21,22)(H2,16,17,18)
InChIKeyVDDYTYRFKJRNIZ-UHFFFAOYSA-N
MW329.32 g/mol
LogP0.79
Rot. Bonds5

About 2-[2-(6-amino-2-methyl-8-oxo-7H-purin-9-yl)ethoxy]benzoic acid

2-[2-(6-amino-2-methyl-8-oxo-7H-purin-9-yl)ethoxy]benzoic acid (PubChem CID 58552079) has the molecular formula C15H15N5O4 and a molecular weight of 329.32 g/mol. Its IUPAC name is 2-[2-(6-amino-2-methyl-8-oxo-7H-purin-9-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-(6-amino-2-methyl-8-oxo-7H-purin-9-yl)ethoxy]benzoic acid
PubChem CID58552079
Molecular FormulaC15H15N5O4
Molecular Weight329.32 g/mol
Exact Mass329.11
IUPAC Name2-[2-(6-amino-2-methyl-8-oxo-7H-purin-9-yl)ethoxy]benzoic acid
SMILESCc1nc(N)c2[nH]c(=O)n(CCOc3ccccc3C(=O)O)c2n1
InChIInChI=1S/C15H15N5O4/c1-8-17-12(16)11-13(18-8)20(15(23)19-11)6-7-24-10-5-3-2-4-9(10)14(21)22/h2-5H,6-7H2,1H3,(H,19,23)(H,21,22)(H2,16,17,18)
InChIKeyVDDYTYRFKJRNIZ-UHFFFAOYSA-N
XLogP0.79
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethoxy]benzoic acid
CID 58942868
6-amino-2-methyl-9-phenyl-7H-purin-8-one
CID 174885832
[1-[2-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]ethoxy]-2-phenoxyethyl]phosphonic acid
CID 68844152
2-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethoxy]benzoic acid
CID 62927721
2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)oxy]acetic acid
CID 59382538
2-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]benzoic acid
CID 43532474
6-amino-9-[(6-ethyl-3-pyridinyl)methyl]-2-methyl-7H-purin-8-one
CID 159958552
ethyl 2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanyl]acetate
CID 67263274
2-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethoxy]benzoic acid
CID 43243887
6-amino-2-butoxy-9-[4-(methylamino)butyl]-7H-purin-8-one
CID 143113056
6-amino-9-benzyl-2-(2-methylsulfanylethoxy)-7H-purin-8-one
CID 18332805
6-amino-9-benzyl-N-methyl-8-oxo-7H-purine-2-carboxamide
CID 11977603

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-amino-2-methyl-8-oxo-7H-purin-9-yl)ethoxy]benzoic acid?
The IUPAC name of 2-[2-(6-amino-2-methyl-8-oxo-7H-purin-9-yl)ethoxy]benzoic acid (CID 58552079) is 2-[2-(6-amino-2-methyl-8-oxo-7H-purin-9-yl)ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-(6-amino-2-methyl-8-oxo-7H-purin-9-yl)ethoxy]benzoic acid?
The canonical SMILES for 2-[2-(6-amino-2-methyl-8-oxo-7H-purin-9-yl)ethoxy]benzoic acid is Cc1nc(N)c2[nH]c(=O)n(CCOc3ccccc3C(=O)O)c2n1.
What is the InChIKey of 2-[2-(6-amino-2-methyl-8-oxo-7H-purin-9-yl)ethoxy]benzoic acid?
The InChIKey is VDDYTYRFKJRNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O4/c1-8-17-12(16)11-13(18-8)20(15(23)19-11)6-7-24-10-5-3-2-4-9(10)14(21)22/h2-5H,6-7H2,1H3,(H,19,23)(H,21,22)(H2,16,17,18).
What are the key properties of 2-[2-(6-amino-2-methyl-8-oxo-7H-purin-9-yl)ethoxy]benzoic acid?
2-[2-(6-amino-2-methyl-8-oxo-7H-purin-9-yl)ethoxy]benzoic acid has a molecular weight of 329.32 g/mol, XLogP of 0.79, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-amino-2-methyl-8-oxo-7H-purin-9-yl)ethoxy]benzoic acid is sourced from PubChem (CID 58552079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).