9-(2-methoxyphenyl)-8-oxo-2-propan-2-yl-7H-purine-6-carboxylic acid

C16H16N4O4 — CID 130298947

IUPAC9-(2-methoxyphenyl)-8-oxo-2-propan-2-yl-7H-purine-6-carboxylic acid
SMILESCOc1ccccc1-n1c(=O)[nH]c2c(C(=O)O)nc(C(C)C)nc21
InChIInChI=1S/C16H16N4O4/c1-8(2)13-17-12(15(21)22)11-14(19-13)20(16(23)18-11)9-6-4-5-7-10(9)24-3/h4-8H,1-3H3,(H,18,23)(H,21,22)
InChIKeyFKHKYYRPYSHJMC-UHFFFAOYSA-N
MW328.33 g/mol
LogP1.94
Rot. Bonds4

About 9-(2-methoxyphenyl)-8-oxo-2-propan-2-yl-7H-purine-6-carboxylic acid

9-(2-methoxyphenyl)-8-oxo-2-propan-2-yl-7H-purine-6-carboxylic acid (PubChem CID 130298947) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is 9-(2-methoxyphenyl)-8-oxo-2-propan-2-yl-7H-purine-6-carboxylic acid.

Molecular Properties

Compound Name9-(2-methoxyphenyl)-8-oxo-2-propan-2-yl-7H-purine-6-carboxylic acid
PubChem CID130298947
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Name9-(2-methoxyphenyl)-8-oxo-2-propan-2-yl-7H-purine-6-carboxylic acid
SMILESCOc1ccccc1-n1c(=O)[nH]c2c(C(=O)O)nc(C(C)C)nc21
InChIInChI=1S/C16H16N4O4/c1-8(2)13-17-12(15(21)22)11-14(19-13)20(16(23)18-11)9-6-4-5-7-10(9)24-3/h4-8H,1-3H3,(H,18,23)(H,21,22)
InChIKeyFKHKYYRPYSHJMC-UHFFFAOYSA-N
XLogP1.94
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-(2-methoxyphenyl)-8-oxo-2-propan-2-yl-7H-purine-6-carboxylic acid?
The IUPAC name of 9-(2-methoxyphenyl)-8-oxo-2-propan-2-yl-7H-purine-6-carboxylic acid (CID 130298947) is 9-(2-methoxyphenyl)-8-oxo-2-propan-2-yl-7H-purine-6-carboxylic acid.
What is the SMILES notation for 9-(2-methoxyphenyl)-8-oxo-2-propan-2-yl-7H-purine-6-carboxylic acid?
The canonical SMILES for 9-(2-methoxyphenyl)-8-oxo-2-propan-2-yl-7H-purine-6-carboxylic acid is COc1ccccc1-n1c(=O)[nH]c2c(C(=O)O)nc(C(C)C)nc21.
What is the InChIKey of 9-(2-methoxyphenyl)-8-oxo-2-propan-2-yl-7H-purine-6-carboxylic acid?
The InChIKey is FKHKYYRPYSHJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4/c1-8(2)13-17-12(15(21)22)11-14(19-13)20(16(23)18-11)9-6-4-5-7-10(9)24-3/h4-8H,1-3H3,(H,18,23)(H,21,22).
What are the key properties of 9-(2-methoxyphenyl)-8-oxo-2-propan-2-yl-7H-purine-6-carboxylic acid?
9-(2-methoxyphenyl)-8-oxo-2-propan-2-yl-7H-purine-6-carboxylic acid has a molecular weight of 328.33 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-methoxyphenyl)-8-oxo-2-propan-2-yl-7H-purine-6-carboxylic acid is sourced from PubChem (CID 130298947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).