2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(3-oxo-1H-2-benzofuran-5-yl)acetamide

C17H15N5O5 — CID 2956330

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(3-oxo-1H-2-benzofuran-5-yl)acetamide
SMILESCn1c(=O)c2ncn(CC(=O)Nc3ccc4c(c3)C(=O)OC4)c2n(C)c1=O
InChIInChI=1S/C17H15N5O5/c1-20-14-13(15(24)21(2)17(20)26)18-8-22(14)6-12(23)19-10-4-3-9-7-27-16(25)11(9)5-10/h3-5,8H,6-7H2,1-2H3,(H,19,23)
InChIKeyJATAQPNQGHDBSU-UHFFFAOYSA-N
MW369.34 g/mol
LogP-0.26
Rot. Bonds3

About 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(3-oxo-1H-2-benzofuran-5-yl)acetamide

2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(3-oxo-1H-2-benzofuran-5-yl)acetamide (PubChem CID 2956330) has the molecular formula C17H15N5O5 and a molecular weight of 369.34 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(3-oxo-1H-2-benzofuran-5-yl)acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(3-oxo-1H-2-benzofuran-5-yl)acetamide
PubChem CID2956330
Molecular FormulaC17H15N5O5
Molecular Weight369.34 g/mol
Exact Mass369.11
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(3-oxo-1H-2-benzofuran-5-yl)acetamide
SMILESCn1c(=O)c2ncn(CC(=O)Nc3ccc4c(c3)C(=O)OC4)c2n(C)c1=O
InChIInChI=1S/C17H15N5O5/c1-20-14-13(15(24)21(2)17(20)26)18-8-22(14)6-12(23)19-10-4-3-9-7-27-16(25)11(9)5-10/h3-5,8H,6-7H2,1-2H3,(H,19,23)
InChIKeyJATAQPNQGHDBSU-UHFFFAOYSA-N
XLogP-0.26
TPSA117.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(3-oxo-1H-2-benzofuran-5-yl)acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(3-oxo-1H-2-benzofuran-5-yl)acetamide (CID 2956330) is 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(3-oxo-1H-2-benzofuran-5-yl)acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(3-oxo-1H-2-benzofuran-5-yl)acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(3-oxo-1H-2-benzofuran-5-yl)acetamide is Cn1c(=O)c2ncn(CC(=O)Nc3ccc4c(c3)C(=O)OC4)c2n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(3-oxo-1H-2-benzofuran-5-yl)acetamide?
The InChIKey is JATAQPNQGHDBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O5/c1-20-14-13(15(24)21(2)17(20)26)18-8-22(14)6-12(23)19-10-4-3-9-7-27-16(25)11(9)5-10/h3-5,8H,6-7H2,1-2H3,(H,19,23).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(3-oxo-1H-2-benzofuran-5-yl)acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(3-oxo-1H-2-benzofuran-5-yl)acetamide has a molecular weight of 369.34 g/mol, XLogP of -0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(3-oxo-1H-2-benzofuran-5-yl)acetamide is sourced from PubChem (CID 2956330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).