2-(3-ethoxy-2-hydroxyphenyl)-9-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide

C22H21N5O5 — CID 135732216

IUPAC2-(3-ethoxy-2-hydroxyphenyl)-9-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCCOc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4cccc(OCC)c4O)nc32)cc1
InChIInChI=1S/C22H21N5O5/c1-3-31-13-10-8-12(9-11-13)27-21-17(25-22(27)30)16(19(23)29)24-20(26-21)14-6-5-7-15(18(14)28)32-4-2/h5-11,28H,3-4H2,1-2H3,(H2,23,29)(H,25,30)
InChIKeyFTSRDQNTIOSQBG-UHFFFAOYSA-N
MW435.44 g/mol
LogP2.38
Rot. Bonds7

About 2-(3-ethoxy-2-hydroxyphenyl)-9-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide

2-(3-ethoxy-2-hydroxyphenyl)-9-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide (PubChem CID 135732216) has the molecular formula C22H21N5O5 and a molecular weight of 435.44 g/mol. Its IUPAC name is 2-(3-ethoxy-2-hydroxyphenyl)-9-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide.

Molecular Properties

Compound Name2-(3-ethoxy-2-hydroxyphenyl)-9-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide
PubChem CID135732216
Molecular FormulaC22H21N5O5
Molecular Weight435.44 g/mol
Exact Mass435.15
IUPAC Name2-(3-ethoxy-2-hydroxyphenyl)-9-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCCOc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4cccc(OCC)c4O)nc32)cc1
InChIInChI=1S/C22H21N5O5/c1-3-31-13-10-8-12(9-11-13)27-21-17(25-22(27)30)16(19(23)29)24-20(26-21)14-6-5-7-15(18(14)28)32-4-2/h5-11,28H,3-4H2,1-2H3,(H2,23,29)(H,25,30)
InChIKeyFTSRDQNTIOSQBG-UHFFFAOYSA-N
XLogP2.38
TPSA145.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3-ethoxy-2-hydroxyphenyl)-8-oxo-9-phenyl-7H-purine-6-carboxamide
CID 135734255
9-(4-chlorophenyl)-2-(3-ethoxy-2-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 135584504
2-(2-ethoxyphenyl)-9-(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 7422841
9-(3,4-dichlorophenyl)-2-(2-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 16815187
methyl 4-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate
CID 130298934
2-(2,3-dimethoxyphenyl)-9-(2-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 18582767
9-(4-ethoxyphenyl)-2-(4-nitrophenyl)-8-oxo-7H-purine-6-carboxamide
CID 18573982
9-(3,4-dichlorophenyl)-2-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 16815160
9-(2-ethoxyphenyl)-2-(2-nitrophenyl)-8-oxo-7H-purine-6-carboxamide
CID 18582761
2-(4-butoxyphenyl)-9-(4-fluorophenyl)-8-oxo-7H-purine-6-carboxamide
CID 22577547
butyl 3-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate
CID 130340031
2-(2,4-dimethoxyphenyl)-8-oxo-9-phenyl-7H-purine-6-carboxamide
CID 23603293

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-2-hydroxyphenyl)-9-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The IUPAC name of 2-(3-ethoxy-2-hydroxyphenyl)-9-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide (CID 135732216) is 2-(3-ethoxy-2-hydroxyphenyl)-9-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide.
What is the SMILES notation for 2-(3-ethoxy-2-hydroxyphenyl)-9-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The canonical SMILES for 2-(3-ethoxy-2-hydroxyphenyl)-9-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide is CCOc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4cccc(OCC)c4O)nc32)cc1.
What is the InChIKey of 2-(3-ethoxy-2-hydroxyphenyl)-9-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The InChIKey is FTSRDQNTIOSQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O5/c1-3-31-13-10-8-12(9-11-13)27-21-17(25-22(27)30)16(19(23)29)24-20(26-21)14-6-5-7-15(18(14)28)32-4-2/h5-11,28H,3-4H2,1-2H3,(H2,23,29)(H,25,30).
What are the key properties of 2-(3-ethoxy-2-hydroxyphenyl)-9-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
2-(3-ethoxy-2-hydroxyphenyl)-9-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide has a molecular weight of 435.44 g/mol, XLogP of 2.38, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-2-hydroxyphenyl)-9-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide is sourced from PubChem (CID 135732216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).