ethyl 9-cyclopentyl-2-(3-hydroxyphenyl)-8-oxo-7H-purine-6-carboxylate

C19H20N4O4 — CID 57474583

IUPACethyl 9-cyclopentyl-2-(3-hydroxyphenyl)-8-oxo-7H-purine-6-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(O)c2)nc2c1[nH]c(=O)n2C1CCCC1
InChIInChI=1S/C19H20N4O4/c1-2-27-18(25)15-14-17(23(19(26)21-14)12-7-3-4-8-12)22-16(20-15)11-6-5-9-13(24)10-11/h5-6,9-10,12,24H,2-4,7-8H2,1H3,(H,21,26)
InChIKeyQSTDJMRULUKVAV-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.78
Rot. Bonds4

About ethyl 9-cyclopentyl-2-(3-hydroxyphenyl)-8-oxo-7H-purine-6-carboxylate

ethyl 9-cyclopentyl-2-(3-hydroxyphenyl)-8-oxo-7H-purine-6-carboxylate (PubChem CID 57474583) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is ethyl 9-cyclopentyl-2-(3-hydroxyphenyl)-8-oxo-7H-purine-6-carboxylate.

Molecular Properties

Compound Nameethyl 9-cyclopentyl-2-(3-hydroxyphenyl)-8-oxo-7H-purine-6-carboxylate
PubChem CID57474583
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Nameethyl 9-cyclopentyl-2-(3-hydroxyphenyl)-8-oxo-7H-purine-6-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(O)c2)nc2c1[nH]c(=O)n2C1CCCC1
InChIInChI=1S/C19H20N4O4/c1-2-27-18(25)15-14-17(23(19(26)21-14)12-7-3-4-8-12)22-16(20-15)11-6-5-9-13(24)10-11/h5-6,9-10,12,24H,2-4,7-8H2,1H3,(H,21,26)
InChIKeyQSTDJMRULUKVAV-UHFFFAOYSA-N
XLogP2.78
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 2-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-9-[(oxolan-2-YL)methyl]-8,9-dihydro-7H-purin-7-YL]acetate
CID 16029333
Ethyl 2-[6-carbamoyl-9-(2-methoxyphenyl)-8-oxo-2-phenyl-8,9-dihydro-7H-purin-7-YL]acetate
CID 16029361
Ethyl 2-[6-carbamoyl-9-(2-methoxyphenyl)-2-(2-methylphenyl)-8-oxo-8,9-dihydro-7H-purin-7-YL]acetate
CID 16029363
Ethyl 2-[6-carbamoyl-9-cyclohexyl-2-(4-ethoxyphenyl)-8-oxopurin-7-yl]acetate
CID 16029289
Ethyl 2-[6-carbamoyl-2-(3-fluorophenyl)-9-(2-methoxyphenyl)-8-oxo-8,9-dihydro-7H-purin-7-YL]acetate
CID 16029357
Ethyl 2-[6-carbamoyl-2-(2-fluorophenyl)-9-(2-methoxyphenyl)-8-oxo-8,9-dihydro-7H-purin-7-YL]acetate
CID 16029359
2-(3-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 155518132
9-Cyclopentyl-2-(3-hydroxyphenyl)-8-oxo-8,9-dihydro-7H-purine-6-carboxamide
CID 24937986
2-(4-ethoxyphenyl)-9-hexyl-8-oxo-7H-purine-6-carboxamide
CID 130298952
2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxylic acid
CID 130340011
Ethyl 2-[6-carbamoyl-9-cyclohexyl-2-(4-methoxyphenyl)-8-oxopurin-7-yl]acetate
CID 16029268
Ethyl 2-[6-carbamoyl-2-(2,5-dimethoxyphenyl)-8-oxo-9-[(oxolan-2-YL)methyl]-8,9-dihydro-7H-purin-7-YL]acetate
CID 16029353

Frequently Asked Questions

What is the IUPAC name of ethyl 9-cyclopentyl-2-(3-hydroxyphenyl)-8-oxo-7H-purine-6-carboxylate?
The IUPAC name of ethyl 9-cyclopentyl-2-(3-hydroxyphenyl)-8-oxo-7H-purine-6-carboxylate (CID 57474583) is ethyl 9-cyclopentyl-2-(3-hydroxyphenyl)-8-oxo-7H-purine-6-carboxylate.
What is the SMILES notation for ethyl 9-cyclopentyl-2-(3-hydroxyphenyl)-8-oxo-7H-purine-6-carboxylate?
The canonical SMILES for ethyl 9-cyclopentyl-2-(3-hydroxyphenyl)-8-oxo-7H-purine-6-carboxylate is CCOC(=O)c1nc(-c2cccc(O)c2)nc2c1[nH]c(=O)n2C1CCCC1.
What is the InChIKey of ethyl 9-cyclopentyl-2-(3-hydroxyphenyl)-8-oxo-7H-purine-6-carboxylate?
The InChIKey is QSTDJMRULUKVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4/c1-2-27-18(25)15-14-17(23(19(26)21-14)12-7-3-4-8-12)22-16(20-15)11-6-5-9-13(24)10-11/h5-6,9-10,12,24H,2-4,7-8H2,1H3,(H,21,26).
What are the key properties of ethyl 9-cyclopentyl-2-(3-hydroxyphenyl)-8-oxo-7H-purine-6-carboxylate?
ethyl 9-cyclopentyl-2-(3-hydroxyphenyl)-8-oxo-7H-purine-6-carboxylate has a molecular weight of 368.39 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-cyclopentyl-2-(3-hydroxyphenyl)-8-oxo-7H-purine-6-carboxylate is sourced from PubChem (CID 57474583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).