8-azido-1,3-dimethylpurin-3-ium-2,6-dione

C7H6N7O2+ — CID 45040778

IUPAC8-azido-1,3-dimethylpurin-3-ium-2,6-dione
SMILESCN1C(=O)C2=NC(N=[N+]=[N-])=NC2=[N+](C)C1=O
InChIInChI=1S/C7H6N7O2/c1-13-4-3(5(15)14(2)7(13)16)9-6(10-4)11-12-8/h1-2H3/q+1
InChIKeyBBCHGPVTINVULJ-UHFFFAOYSA-N
MW220.17 g/mol
LogP-0.26
Rot. Bonds

About 8-azido-1,3-dimethylpurin-3-ium-2,6-dione

8-azido-1,3-dimethylpurin-3-ium-2,6-dione (PubChem CID 45040778) has the molecular formula C7H6N7O2+ and a molecular weight of 220.17 g/mol. Its IUPAC name is 8-azido-1,3-dimethylpurin-3-ium-2,6-dione.

Molecular Properties

Compound Name8-azido-1,3-dimethylpurin-3-ium-2,6-dione
PubChem CID45040778
Molecular FormulaC7H6N7O2+
Molecular Weight220.17 g/mol
Exact Mass220.06
IUPAC Name8-azido-1,3-dimethylpurin-3-ium-2,6-dione
SMILESCN1C(=O)C2=NC(N=[N+]=[N-])=NC2=[N+](C)C1=O
InChIInChI=1S/C7H6N7O2/c1-13-4-3(5(15)14(2)7(13)16)9-6(10-4)11-12-8/h1-2H3/q+1
InChIKeyBBCHGPVTINVULJ-UHFFFAOYSA-N
XLogP-0.26
TPSA113.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.17
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

Xanthine, 1,3,8,8-tetramethyl-
CID 120343
Dimethyl-1h-purine-2,6-dione
CID 18755286
1,3-Dimethylpurine-2,6,8-trione
CID 14754220
Theophylline-8-thione
CID 78205811
1-Methylpurine-2,6-dione
CID 9942236
1H-Purine-2,6,8(3H)-trione,7,9-dihydro-3-methyl-
CID 10035199
9-Methylpurine-2,6,8-trione
CID 53249617
1-Ethylpurine-2,6-dione
CID 73200787
1-methyl-3H-purine-2,6,8-trione
CID 136250268
1,8-Dimethylpurine-2,6-dione;hydrochloride
CID 139636572
1,3-dimethyl-2H-purine-6,8-dione
CID 177270599
8-Ethyl-1,3,8-trimethylpurine-2,6-dione
CID 24103667

Frequently Asked Questions

What is the IUPAC name of 8-azido-1,3-dimethylpurin-3-ium-2,6-dione?
The IUPAC name of 8-azido-1,3-dimethylpurin-3-ium-2,6-dione (CID 45040778) is 8-azido-1,3-dimethylpurin-3-ium-2,6-dione.
What is the SMILES notation for 8-azido-1,3-dimethylpurin-3-ium-2,6-dione?
The canonical SMILES for 8-azido-1,3-dimethylpurin-3-ium-2,6-dione is CN1C(=O)C2=NC(N=[N+]=[N-])=NC2=[N+](C)C1=O.
What is the InChIKey of 8-azido-1,3-dimethylpurin-3-ium-2,6-dione?
The InChIKey is BBCHGPVTINVULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N7O2/c1-13-4-3(5(15)14(2)7(13)16)9-6(10-4)11-12-8/h1-2H3/q+1.
What are the key properties of 8-azido-1,3-dimethylpurin-3-ium-2,6-dione?
8-azido-1,3-dimethylpurin-3-ium-2,6-dione has a molecular weight of 220.17 g/mol, XLogP of -0.26, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-azido-1,3-dimethylpurin-3-ium-2,6-dione is sourced from PubChem (CID 45040778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).