2-(1,3,8-trimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetonitrile

C10H12N5O2+ — CID 74204067

IUPAC2-(1,3,8-trimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetonitrile
SMILESCC1=[N+](CC#N)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C10H12N5O2/c1-6-12-8-7(15(6)5-4-11)9(16)14(3)10(17)13(8)2/h7H,5H2,1-3H3/q+1
InChIKeyJIUMGFOCQIQDNT-UHFFFAOYSA-N
MW234.24 g/mol
LogP-0.75
Rot. Bonds1

About 2-(1,3,8-trimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetonitrile

2-(1,3,8-trimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetonitrile (PubChem CID 74204067) has the molecular formula C10H12N5O2+ and a molecular weight of 234.24 g/mol. Its IUPAC name is 2-(1,3,8-trimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetonitrile.

Molecular Properties

Compound Name2-(1,3,8-trimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetonitrile
PubChem CID74204067
Molecular FormulaC10H12N5O2+
Molecular Weight234.24 g/mol
Exact Mass234.10
IUPAC Name2-(1,3,8-trimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetonitrile
SMILESCC1=[N+](CC#N)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C10H12N5O2/c1-6-12-8-7(15(6)5-4-11)9(16)14(3)10(17)13(8)2/h7H,5H2,1-3H3/q+1
InChIKeyJIUMGFOCQIQDNT-UHFFFAOYSA-N
XLogP-0.75
TPSA79.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
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': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3,8-trimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetonitrile?
The IUPAC name of 2-(1,3,8-trimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetonitrile (CID 74204067) is 2-(1,3,8-trimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetonitrile.
What is the SMILES notation for 2-(1,3,8-trimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetonitrile?
The canonical SMILES for 2-(1,3,8-trimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetonitrile is CC1=[N+](CC#N)C2C(=O)N(C)C(=O)N(C)C2=N1.
What is the InChIKey of 2-(1,3,8-trimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetonitrile?
The InChIKey is JIUMGFOCQIQDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N5O2/c1-6-12-8-7(15(6)5-4-11)9(16)14(3)10(17)13(8)2/h7H,5H2,1-3H3/q+1.
What are the key properties of 2-(1,3,8-trimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetonitrile?
2-(1,3,8-trimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetonitrile has a molecular weight of 234.24 g/mol, XLogP of -0.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,8-trimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetonitrile is sourced from PubChem (CID 74204067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).