3-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)propanenitrile

C10H12N5O2+ — CID 78180894

IUPAC3-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)propanenitrile
SMILESCN1C(=O)N(CCC#N)C(=O)C2C1=NC=[N+]2C
InChIInChI=1S/C10H12N5O2/c1-13-6-12-8-7(13)9(16)15(5-3-4-11)10(17)14(8)2/h6-7H,3,5H2,1-2H3/q+1
InChIKeyDEYSUCWZYYZIID-UHFFFAOYSA-N
MW234.24 g/mol
LogP-0.75
Rot. Bonds2

About 3-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)propanenitrile

3-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)propanenitrile (PubChem CID 78180894) has the molecular formula C10H12N5O2+ and a molecular weight of 234.24 g/mol. Its IUPAC name is 3-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)propanenitrile
PubChem CID78180894
Molecular FormulaC10H12N5O2+
Molecular Weight234.24 g/mol
Exact Mass234.10
IUPAC Name3-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)propanenitrile
SMILESCN1C(=O)N(CCC#N)C(=O)C2C1=NC=[N+]2C
InChIInChI=1S/C10H12N5O2/c1-13-6-12-8-7(13)9(16)15(5-3-4-11)10(17)14(8)2/h6-7H,3,5H2,1-2H3/q+1
InChIKeyDEYSUCWZYYZIID-UHFFFAOYSA-N
XLogP-0.75
TPSA79.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.24
LogP ≤ 5-0.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,7-dimethyl-1-prop-2-ynyl-5H-purin-7-ium-2,6-dione
CID 76845260
3,7-dimethyl-1-(5-oxohexyl)-5H-purin-7-ium-2,6-dione
CID 71627811
1,3,7-trimethyl-5H-purin-7-ium-2,6-dione
CID 71304169
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-[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
2-(8-butyl-3-methyl-2,6-dioxo-7-propyl-5H-purin-7-ium-1-yl)acetonitrile
CID 75609033
3-(3-tert-butyl-2,4,5-trioxoimidazolidin-1-yl)propanenitrile
CID 171976949
1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-carbonitrile
CID 78176083

Frequently Asked Questions

What is the IUPAC name of 3-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)propanenitrile?
The IUPAC name of 3-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)propanenitrile (CID 78180894) is 3-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)propanenitrile.
What is the SMILES notation for 3-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)propanenitrile?
The canonical SMILES for 3-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)propanenitrile is CN1C(=O)N(CCC#N)C(=O)C2C1=NC=[N+]2C.
What is the InChIKey of 3-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)propanenitrile?
The InChIKey is DEYSUCWZYYZIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N5O2/c1-13-6-12-8-7(13)9(16)15(5-3-4-11)10(17)14(8)2/h6-7H,3,5H2,1-2H3/q+1.
What are the key properties of 3-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)propanenitrile?
3-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)propanenitrile has a molecular weight of 234.24 g/mol, XLogP of -0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)propanenitrile is sourced from PubChem (CID 78180894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).