N-[2-(3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purin-6-yl]-N-methylformamide

C20H17N5O4 — CID 87088856

IUPACN-[2-(3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purin-6-yl]-N-methylformamide
SMILESCOc1ccccc1-n1c(=O)[nH]c2c(N(C)C=O)nc(-c3cccc(O)c3)nc21
InChIInChI=1S/C20H17N5O4/c1-24(11-26)18-16-19(23-17(22-18)12-6-5-7-13(27)10-12)25(20(28)21-16)14-8-3-4-9-15(14)29-2/h3-11,27H,1-2H3,(H,21,28)
InChIKeyAKDQANDZHZJYKL-UHFFFAOYSA-N
MW391.39 g/mol
LogP2.08
Rot. Bonds5

About N-[2-(3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purin-6-yl]-N-methylformamide

N-[2-(3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purin-6-yl]-N-methylformamide (PubChem CID 87088856) has the molecular formula C20H17N5O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is N-[2-(3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purin-6-yl]-N-methylformamide.

Molecular Properties

Compound NameN-[2-(3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purin-6-yl]-N-methylformamide
PubChem CID87088856
Molecular FormulaC20H17N5O4
Molecular Weight391.39 g/mol
Exact Mass391.13
IUPAC NameN-[2-(3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purin-6-yl]-N-methylformamide
SMILESCOc1ccccc1-n1c(=O)[nH]c2c(N(C)C=O)nc(-c3cccc(O)c3)nc21
InChIInChI=1S/C20H17N5O4/c1-24(11-26)18-16-19(23-17(22-18)12-6-5-7-13(27)10-12)25(20(28)21-16)14-8-3-4-9-15(14)29-2/h3-11,27H,1-2H3,(H,21,28)
InChIKeyAKDQANDZHZJYKL-UHFFFAOYSA-N
XLogP2.08
TPSA113.34 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 ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purin-6-yl]-N-methylformamide?
The IUPAC name of N-[2-(3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purin-6-yl]-N-methylformamide (CID 87088856) is N-[2-(3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purin-6-yl]-N-methylformamide.
What is the SMILES notation for N-[2-(3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purin-6-yl]-N-methylformamide?
The canonical SMILES for N-[2-(3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purin-6-yl]-N-methylformamide is COc1ccccc1-n1c(=O)[nH]c2c(N(C)C=O)nc(-c3cccc(O)c3)nc21.
What is the InChIKey of N-[2-(3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purin-6-yl]-N-methylformamide?
The InChIKey is AKDQANDZHZJYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4/c1-24(11-26)18-16-19(23-17(22-18)12-6-5-7-13(27)10-12)25(20(28)21-16)14-8-3-4-9-15(14)29-2/h3-11,27H,1-2H3,(H,21,28).
What are the key properties of N-[2-(3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purin-6-yl]-N-methylformamide?
N-[2-(3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purin-6-yl]-N-methylformamide has a molecular weight of 391.39 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purin-6-yl]-N-methylformamide is sourced from PubChem (CID 87088856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).