2,7-dimethyl-9H-purin-8-one

C7H8N4O — CID 170617513

IUPAC2,7-dimethyl-9H-purin-8-one
SMILESCc1ncc2c(n1)[nH]c(=O)n2C
InChIInChI=1S/C7H8N4O/c1-4-8-3-5-6(9-4)10-7(12)11(5)2/h3H,1-2H3,(H,8,9,10,12)
InChIKeyMHGKJHVBKAVQCN-UHFFFAOYSA-N
MW164.17 g/mol
LogP-0.03
Rot. Bonds

About 2,7-dimethyl-9H-purin-8-one

2,7-dimethyl-9H-purin-8-one (PubChem CID 170617513) has the molecular formula C7H8N4O and a molecular weight of 164.17 g/mol. Its IUPAC name is 2,7-dimethyl-9H-purin-8-one.

Molecular Properties

Compound Name2,7-dimethyl-9H-purin-8-one
PubChem CID170617513
Molecular FormulaC7H8N4O
Molecular Weight164.17 g/mol
Exact Mass164.07
IUPAC Name2,7-dimethyl-9H-purin-8-one
SMILESCc1ncc2c(n1)[nH]c(=O)n2C
InChIInChI=1S/C7H8N4O/c1-4-8-3-5-6(9-4)10-7(12)11(5)2/h3H,1-2H3,(H,8,9,10,12)
InChIKeyMHGKJHVBKAVQCN-UHFFFAOYSA-N
XLogP-0.03
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.17
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-9H-purin-8-one?
The IUPAC name of 2,7-dimethyl-9H-purin-8-one (CID 170617513) is 2,7-dimethyl-9H-purin-8-one.
What is the SMILES notation for 2,7-dimethyl-9H-purin-8-one?
The canonical SMILES for 2,7-dimethyl-9H-purin-8-one is Cc1ncc2c(n1)[nH]c(=O)n2C.
What is the InChIKey of 2,7-dimethyl-9H-purin-8-one?
The InChIKey is MHGKJHVBKAVQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O/c1-4-8-3-5-6(9-4)10-7(12)11(5)2/h3H,1-2H3,(H,8,9,10,12).
What are the key properties of 2,7-dimethyl-9H-purin-8-one?
2,7-dimethyl-9H-purin-8-one has a molecular weight of 164.17 g/mol, XLogP of -0.03, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-9H-purin-8-one is sourced from PubChem (CID 170617513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).