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

C20H16ClN5O4 — CID 5310345

IUPAC9-(3-chlorophenyl)-2-(3-ethoxy-2-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCCOc1cccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4cccc(Cl)c4)c3n2)c1O
InChIInChI=1S/C20H16ClN5O4/c1-2-30-13-8-4-7-12(16(13)27)18-23-14(17(22)28)15-19(25-18)26(20(29)24-15)11-6-3-5-10(21)9-11/h3-9,27H,2H2,1H3,(H2,22,28)(H,24,29)
InChIKeyHMMKHWZRAJCRKU-UHFFFAOYSA-N
MW425.83 g/mol
LogP2.63
Rot. Bonds5

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

9-(3-chlorophenyl)-2-(3-ethoxy-2-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide (PubChem CID 5310345) has the molecular formula C20H16ClN5O4 and a molecular weight of 425.83 g/mol. Its IUPAC name is 9-(3-chlorophenyl)-2-(3-ethoxy-2-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide.

Molecular Properties

Compound Name9-(3-chlorophenyl)-2-(3-ethoxy-2-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide
PubChem CID5310345
Molecular FormulaC20H16ClN5O4
Molecular Weight425.83 g/mol
Exact Mass425.09
IUPAC Name9-(3-chlorophenyl)-2-(3-ethoxy-2-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCCOc1cccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4cccc(Cl)c4)c3n2)c1O
InChIInChI=1S/C20H16ClN5O4/c1-2-30-13-8-4-7-12(16(13)27)18-23-14(17(22)28)15-19(25-18)26(20(29)24-15)11-6-3-5-10(21)9-11/h3-9,27H,2H2,1H3,(H2,22,28)(H,24,29)
InChIKeyHMMKHWZRAJCRKU-UHFFFAOYSA-N
XLogP2.63
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.83
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(3-chlorophenyl)-2-(3-ethoxy-2-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The IUPAC name of 9-(3-chlorophenyl)-2-(3-ethoxy-2-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide (CID 5310345) is 9-(3-chlorophenyl)-2-(3-ethoxy-2-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide.
What is the SMILES notation for 9-(3-chlorophenyl)-2-(3-ethoxy-2-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The canonical SMILES for 9-(3-chlorophenyl)-2-(3-ethoxy-2-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide is CCOc1cccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4cccc(Cl)c4)c3n2)c1O.
What is the InChIKey of 9-(3-chlorophenyl)-2-(3-ethoxy-2-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The InChIKey is HMMKHWZRAJCRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O4/c1-2-30-13-8-4-7-12(16(13)27)18-23-14(17(22)28)15-19(25-18)26(20(29)24-15)11-6-3-5-10(21)9-11/h3-9,27H,2H2,1H3,(H2,22,28)(H,24,29).
What are the key properties of 9-(3-chlorophenyl)-2-(3-ethoxy-2-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide?
9-(3-chlorophenyl)-2-(3-ethoxy-2-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide has a molecular weight of 425.83 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-chlorophenyl)-2-(3-ethoxy-2-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide is sourced from PubChem (CID 5310345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).