2,9-bis(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide

C20H17N5O4 — CID 7422839

IUPAC2,9-bis(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCOc1cccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4cccc(OC)c4)c3n2)c1
InChIInChI=1S/C20H17N5O4/c1-28-13-7-3-5-11(9-13)18-22-15(17(21)26)16-19(24-18)25(20(27)23-16)12-6-4-8-14(10-12)29-2/h3-10H,1-2H3,(H2,21,26)(H,23,27)
InChIKeyYOUXADSLOPDEAV-UHFFFAOYSA-N
MW391.39 g/mol
LogP1.89
Rot. Bonds5

About 2,9-bis(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide

2,9-bis(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide (PubChem CID 7422839) has the molecular formula C20H17N5O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is 2,9-bis(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide.

Molecular Properties

Compound Name2,9-bis(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
PubChem CID7422839
Molecular FormulaC20H17N5O4
Molecular Weight391.39 g/mol
Exact Mass391.13
IUPAC Name2,9-bis(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCOc1cccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4cccc(OC)c4)c3n2)c1
InChIInChI=1S/C20H17N5O4/c1-28-13-7-3-5-11(9-13)18-22-15(17(21)26)16-19(24-18)25(20(27)23-16)12-6-4-8-14(10-12)29-2/h3-10H,1-2H3,(H2,21,26)(H,23,27)
InChIKeyYOUXADSLOPDEAV-UHFFFAOYSA-N
XLogP1.89
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,9-bis(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The IUPAC name of 2,9-bis(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide (CID 7422839) is 2,9-bis(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide.
What is the SMILES notation for 2,9-bis(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The canonical SMILES for 2,9-bis(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide is COc1cccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4cccc(OC)c4)c3n2)c1.
What is the InChIKey of 2,9-bis(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The InChIKey is YOUXADSLOPDEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4/c1-28-13-7-3-5-11(9-13)18-22-15(17(21)26)16-19(24-18)25(20(27)23-16)12-6-4-8-14(10-12)29-2/h3-10H,1-2H3,(H2,21,26)(H,23,27).
What are the key properties of 2,9-bis(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
2,9-bis(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide has a molecular weight of 391.39 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide is sourced from PubChem (CID 7422839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).