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

C10H11N4O2+ — CID 76845260

IUPAC3,7-dimethyl-1-prop-2-ynyl-5H-purin-7-ium-2,6-dione
SMILESC#CCN1C(=O)C2C(=NC=[N+]2C)N(C)C1=O
InChIInChI=1S/C10H11N4O2/c1-4-5-14-9(15)7-8(11-6-12(7)2)13(3)10(14)16/h1,6-7H,5H2,2-3H3/q+1
InChIKeyWDFINLIVVQVOHD-UHFFFAOYSA-N
MW219.22 g/mol
LogP-1.04
Rot. Bonds1

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

3,7-dimethyl-1-prop-2-ynyl-5H-purin-7-ium-2,6-dione (PubChem CID 76845260) has the molecular formula C10H11N4O2+ and a molecular weight of 219.22 g/mol. Its IUPAC name is 3,7-dimethyl-1-prop-2-ynyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-1-prop-2-ynyl-5H-purin-7-ium-2,6-dione
PubChem CID76845260
Molecular FormulaC10H11N4O2+
Molecular Weight219.22 g/mol
Exact Mass219.09
IUPAC Name3,7-dimethyl-1-prop-2-ynyl-5H-purin-7-ium-2,6-dione
SMILESC#CCN1C(=O)C2C(=NC=[N+]2C)N(C)C1=O
InChIInChI=1S/C10H11N4O2/c1-4-5-14-9(15)7-8(11-6-12(7)2)13(3)10(14)16/h1,6-7H,5H2,2-3H3/q+1
InChIKeyWDFINLIVVQVOHD-UHFFFAOYSA-N
XLogP-1.04
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.22
LogP ≤ 5-1.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)propanenitrile
CID 78180894
1,3,7-trimethyl-5H-purin-7-ium-2,6-dione
CID 71304169
3,7-dimethyl-1-(5-oxohexyl)-5H-purin-7-ium-2,6-dione
CID 71627811
1-[2-(azepan-1-yl)-2-oxoethyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione
CID 85456734
1-[(2-chlorophenyl)methyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione
CID 78206693
1-(5-hydroxyhexyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione
CID 73415422
1-[10-hydroxy-11-(octylamino)undecyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione
CID 78187034
3-methyl-1,7-bis(5-oxohexyl)-5H-purin-7-ium-2,6-dione
CID 73193745
7-(2-chloroethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 71651024
1,3-dimethyl-7-(2-oxopropyl)-5H-purin-7-ium-2,6-dione
CID 78180831
1,3-dimethyl-7-[2-oxo-2-[4-(prop-2-ynoxymethyl)piperidin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione
CID 75278528
2-(8-butyl-3-methyl-2,6-dioxo-7-propyl-5H-purin-7-ium-1-yl)acetonitrile
CID 75609033

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-prop-2-ynyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 3,7-dimethyl-1-prop-2-ynyl-5H-purin-7-ium-2,6-dione (CID 76845260) is 3,7-dimethyl-1-prop-2-ynyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-1-prop-2-ynyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 3,7-dimethyl-1-prop-2-ynyl-5H-purin-7-ium-2,6-dione is C#CCN1C(=O)C2C(=NC=[N+]2C)N(C)C1=O.
What is the InChIKey of 3,7-dimethyl-1-prop-2-ynyl-5H-purin-7-ium-2,6-dione?
The InChIKey is WDFINLIVVQVOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N4O2/c1-4-5-14-9(15)7-8(11-6-12(7)2)13(3)10(14)16/h1,6-7H,5H2,2-3H3/q+1.
What are the key properties of 3,7-dimethyl-1-prop-2-ynyl-5H-purin-7-ium-2,6-dione?
3,7-dimethyl-1-prop-2-ynyl-5H-purin-7-ium-2,6-dione has a molecular weight of 219.22 g/mol, XLogP of -1.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-prop-2-ynyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 76845260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).