2-amino-7,9-dimethyl-1H-purin-9-ium-6-one

C7H10N5O+ — CID 135422156

IUPAC2-amino-7,9-dimethyl-1H-purin-9-ium-6-one
SMILESCn1c[n+](C)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C7H9N5O/c1-11-3-12(2)5-4(11)6(13)10-7(8)9-5/h3H,1-2H3,(H2-,8,9,10,13)/p+1
InChIKeyNAIGKGQHPIGYBB-UHFFFAOYSA-O
MW180.19 g/mol
LogP-1.33
Rot. Bonds

About 2-amino-7,9-dimethyl-1H-purin-9-ium-6-one

2-amino-7,9-dimethyl-1H-purin-9-ium-6-one (PubChem CID 135422156) has the molecular formula C7H10N5O+ and a molecular weight of 180.19 g/mol. Its IUPAC name is 2-amino-7,9-dimethyl-1H-purin-9-ium-6-one.

Molecular Properties

Compound Name2-amino-7,9-dimethyl-1H-purin-9-ium-6-one
PubChem CID135422156
Molecular FormulaC7H10N5O+
Molecular Weight180.19 g/mol
Exact Mass180.09
IUPAC Name2-amino-7,9-dimethyl-1H-purin-9-ium-6-one
SMILESCn1c[n+](C)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C7H9N5O/c1-11-3-12(2)5-4(11)6(13)10-7(8)9-5/h3H,1-2H3,(H2-,8,9,10,13)/p+1
InChIKeyNAIGKGQHPIGYBB-UHFFFAOYSA-O
XLogP-1.33
TPSA80.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.19
LogP ≤ 5-1.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7,9-dimethyl-1H-purin-9-ium-6-one?
The IUPAC name of 2-amino-7,9-dimethyl-1H-purin-9-ium-6-one (CID 135422156) is 2-amino-7,9-dimethyl-1H-purin-9-ium-6-one.
What is the SMILES notation for 2-amino-7,9-dimethyl-1H-purin-9-ium-6-one?
The canonical SMILES for 2-amino-7,9-dimethyl-1H-purin-9-ium-6-one is Cn1c[n+](C)c2nc(N)[nH]c(=O)c21.
What is the InChIKey of 2-amino-7,9-dimethyl-1H-purin-9-ium-6-one?
The InChIKey is NAIGKGQHPIGYBB-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H9N5O/c1-11-3-12(2)5-4(11)6(13)10-7(8)9-5/h3H,1-2H3,(H2-,8,9,10,13)/p+1.
What are the key properties of 2-amino-7,9-dimethyl-1H-purin-9-ium-6-one?
2-amino-7,9-dimethyl-1H-purin-9-ium-6-one has a molecular weight of 180.19 g/mol, XLogP of -1.33, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7,9-dimethyl-1H-purin-9-ium-6-one is sourced from PubChem (CID 135422156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).