8-ethynyl-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione

C12H13N4O2+ — CID 73198848

IUPAC8-ethynyl-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione
SMILESC#CC1=[N+](CC=C)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C12H13N4O2/c1-5-7-16-8(6-2)13-10-9(16)11(17)15(4)12(18)14(10)3/h2,5,9H,1,7H2,3-4H3/q+1
InChIKeyLZUSTWLGTCYONW-UHFFFAOYSA-N
MW245.26 g/mol
LogP-0.48
Rot. Bonds2

About 8-ethynyl-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione

8-ethynyl-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione (PubChem CID 73198848) has the molecular formula C12H13N4O2+ and a molecular weight of 245.26 g/mol. Its IUPAC name is 8-ethynyl-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-ethynyl-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione
PubChem CID73198848
Molecular FormulaC12H13N4O2+
Molecular Weight245.26 g/mol
Exact Mass245.10
IUPAC Name8-ethynyl-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione
SMILESC#CC1=[N+](CC=C)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C12H13N4O2/c1-5-7-16-8(6-2)13-10-9(16)11(17)15(4)12(18)14(10)3/h2,5,9H,1,7H2,3-4H3/q+1
InChIKeyLZUSTWLGTCYONW-UHFFFAOYSA-N
XLogP-0.48
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 5-0.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-ethynyl-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-ethynyl-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione (CID 73198848) is 8-ethynyl-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-ethynyl-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-ethynyl-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione is C#CC1=[N+](CC=C)C2C(=O)N(C)C(=O)N(C)C2=N1.
What is the InChIKey of 8-ethynyl-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione?
The InChIKey is LZUSTWLGTCYONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N4O2/c1-5-7-16-8(6-2)13-10-9(16)11(17)15(4)12(18)14(10)3/h2,5,9H,1,7H2,3-4H3/q+1.
What are the key properties of 8-ethynyl-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione?
8-ethynyl-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione has a molecular weight of 245.26 g/mol, XLogP of -0.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethynyl-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 73198848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).