7-amino-1,3-dimethyl-5H-purin-7-ium-2,6-dione

C7H10N5O2+ — CID 71304003

IUPAC7-amino-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC=[N+]2N)N(C)C1=O
InChIInChI=1S/C7H10N5O2/c1-10-5-4(12(8)3-9-5)6(13)11(2)7(10)14/h3-4H,8H2,1-2H3/q+1
InChIKeyVEPWFNPZCWPNJG-UHFFFAOYSA-N
MW196.19 g/mol
LogP-1.79
Rot. Bonds

About 7-amino-1,3-dimethyl-5H-purin-7-ium-2,6-dione

7-amino-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 71304003) has the molecular formula C7H10N5O2+ and a molecular weight of 196.19 g/mol. Its IUPAC name is 7-amino-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-amino-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID71304003
Molecular FormulaC7H10N5O2+
Molecular Weight196.19 g/mol
Exact Mass196.08
IUPAC Name7-amino-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC=[N+]2N)N(C)C1=O
InChIInChI=1S/C7H10N5O2/c1-10-5-4(12(8)3-9-5)6(13)11(2)7(10)14/h3-4H,8H2,1-2H3/q+1
InChIKeyVEPWFNPZCWPNJG-UHFFFAOYSA-N
XLogP-1.79
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.19
LogP ≤ 5-1.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-(2-methylpropyl)-5H-purine-2,6-dione
CID 24870675
5-Amino-1,3-dimethylpurine-2,6-dione
CID 18504546
1,3,8,9-Tetramethyl-4,5-dihydropurine-2,6-dione
CID 58099721
1,3-dimethyl-5H-purine-2,6-dione
CID 73684867
8-chloro-1,3-dimethyl-5H-purine-2,6-dione
CID 152743123
3-propyl-5H-purine-2,6-dione
CID 152743147
8-(dimethylamino)-3-ethyl-1-propyl-5H-purine-2,6-dione
CID 163663150
1,3,9-trimethyl-5H-purin-9-ium-2,6-dione
CID 71302017
1,9-dimethyl-5H-purine-2,6-dione
CID 71302035
1,3,7,8-tetramethyl-5H-purin-7-ium-2,6-dione
CID 71304102
1,3,7-trimethyl-5H-purin-7-ium-2,6-dione
CID 71304169
1,3,7,9-tetramethyl-5H-purin-9-ium-2,6,8-trione
CID 71650852

Frequently Asked Questions

What is the IUPAC name of 7-amino-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-amino-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 71304003) is 7-amino-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-amino-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-amino-1,3-dimethyl-5H-purin-7-ium-2,6-dione is CN1C(=O)C2C(=NC=[N+]2N)N(C)C1=O.
What is the InChIKey of 7-amino-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is VEPWFNPZCWPNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N5O2/c1-10-5-4(12(8)3-9-5)6(13)11(2)7(10)14/h3-4H,8H2,1-2H3/q+1.
What are the key properties of 7-amino-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
7-amino-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 196.19 g/mol, XLogP of -1.79, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 71304003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).