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

C9H11N4O2+ — CID 78172087

IUPAC7-ethenyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESC=C[N+]1=CN=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C9H11N4O2/c1-4-13-5-10-7-6(13)8(14)12(3)9(15)11(7)2/h4-6H,1H2,2-3H3/q+1
InChIKeyYIRZPZOPZQBKFU-UHFFFAOYSA-N
MW207.21 g/mol
LogP-0.52
Rot. Bonds1

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

7-ethenyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 78172087) has the molecular formula C9H11N4O2+ and a molecular weight of 207.21 g/mol. Its IUPAC name is 7-ethenyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-ethenyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID78172087
Molecular FormulaC9H11N4O2+
Molecular Weight207.21 g/mol
Exact Mass207.09
IUPAC Name7-ethenyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESC=C[N+]1=CN=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C9H11N4O2/c1-4-13-5-10-7-6(13)8(14)12(3)9(15)11(7)2/h4-6H,1H2,2-3H3/q+1
InChIKeyYIRZPZOPZQBKFU-UHFFFAOYSA-N
XLogP-0.52
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.21
LogP ≤ 5-0.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 7-ethenyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-ethenyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 78172087) is 7-ethenyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-ethenyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-ethenyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione is C=C[N+]1=CN=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 7-ethenyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is YIRZPZOPZQBKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N4O2/c1-4-13-5-10-7-6(13)8(14)12(3)9(15)11(7)2/h4-6H,1H2,2-3H3/q+1.
What are the key properties of 7-ethenyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
7-ethenyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 207.21 g/mol, XLogP of -0.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethenyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78172087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).