2-amino-8,9-dimethyl-1H-purin-6-one

C7H9N5O — CID 135682425

IUPAC2-amino-8,9-dimethyl-1H-purin-6-one
SMILESCc1nc2c(=O)[nH]c(N)nc2n1C
InChIInChI=1S/C7H9N5O/c1-3-9-4-5(12(3)2)10-7(8)11-6(4)13/h1-2H3,(H3,8,10,11,13)
InChIKeyPPWIHBHYUOPBEM-UHFFFAOYSA-N
MW179.18 g/mol
LogP-0.45
Rot. Bonds

About 2-amino-8,9-dimethyl-1H-purin-6-one

2-amino-8,9-dimethyl-1H-purin-6-one (PubChem CID 135682425) has the molecular formula C7H9N5O and a molecular weight of 179.18 g/mol. Its IUPAC name is 2-amino-8,9-dimethyl-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-8,9-dimethyl-1H-purin-6-one
PubChem CID135682425
Molecular FormulaC7H9N5O
Molecular Weight179.18 g/mol
Exact Mass179.08
IUPAC Name2-amino-8,9-dimethyl-1H-purin-6-one
SMILESCc1nc2c(=O)[nH]c(N)nc2n1C
InChIInChI=1S/C7H9N5O/c1-3-9-4-5(12(3)2)10-7(8)11-6(4)13/h1-2H3,(H3,8,10,11,13)
InChIKeyPPWIHBHYUOPBEM-UHFFFAOYSA-N
XLogP-0.45
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8,9-dimethyl-1H-purin-6-one?
The IUPAC name of 2-amino-8,9-dimethyl-1H-purin-6-one (CID 135682425) is 2-amino-8,9-dimethyl-1H-purin-6-one.
What is the SMILES notation for 2-amino-8,9-dimethyl-1H-purin-6-one?
The canonical SMILES for 2-amino-8,9-dimethyl-1H-purin-6-one is Cc1nc2c(=O)[nH]c(N)nc2n1C.
What is the InChIKey of 2-amino-8,9-dimethyl-1H-purin-6-one?
The InChIKey is PPWIHBHYUOPBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5O/c1-3-9-4-5(12(3)2)10-7(8)11-6(4)13/h1-2H3,(H3,8,10,11,13).
What are the key properties of 2-amino-8,9-dimethyl-1H-purin-6-one?
2-amino-8,9-dimethyl-1H-purin-6-one has a molecular weight of 179.18 g/mol, XLogP of -0.45, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8,9-dimethyl-1H-purin-6-one is sourced from PubChem (CID 135682425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).