4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoic acid

C16H17N5O5 — CID 58019867

IUPAC4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoic acid
SMILESCOCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)O)cc3)c2n1
InChIInChI=1S/C16H17N5O5/c1-25-6-7-26-15-19-12(17)11-13(20-15)21(16(24)18-11)8-9-2-4-10(5-3-9)14(22)23/h2-5H,6-8H2,1H3,(H,18,24)(H,22,23)(H2,17,19,20)
InChIKeyATISKRYGYNSRNP-UHFFFAOYSA-N
MW359.34 g/mol
LogP0.47
Rot. Bonds7

About 4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoic acid

4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoic acid (PubChem CID 58019867) has the molecular formula C16H17N5O5 and a molecular weight of 359.34 g/mol. Its IUPAC name is 4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoic acid
PubChem CID58019867
Molecular FormulaC16H17N5O5
Molecular Weight359.34 g/mol
Exact Mass359.12
IUPAC Name4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoic acid
SMILESCOCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)O)cc3)c2n1
InChIInChI=1S/C16H17N5O5/c1-25-6-7-26-15-19-12(17)11-13(20-15)21(16(24)18-11)8-9-2-4-10(5-3-9)14(22)23/h2-5H,6-8H2,1H3,(H,18,24)(H,22,23)(H2,17,19,20)
InChIKeyATISKRYGYNSRNP-UHFFFAOYSA-N
XLogP0.47
TPSA145.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoic acid?
The IUPAC name of 4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoic acid (CID 58019867) is 4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoic acid is COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)O)cc3)c2n1.
What is the InChIKey of 4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoic acid?
The InChIKey is ATISKRYGYNSRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O5/c1-25-6-7-26-15-19-12(17)11-13(20-15)21(16(24)18-11)8-9-2-4-10(5-3-9)14(22)23/h2-5H,6-8H2,1H3,(H,18,24)(H,22,23)(H2,17,19,20).
What are the key properties of 4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoic acid?
4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoic acid has a molecular weight of 359.34 g/mol, XLogP of 0.47, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoic acid is sourced from PubChem (CID 58019867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).