1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-carbonitrile

C9H10N5O2+ — CID 78176083

IUPAC1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-carbonitrile
SMILESCN1C(=O)C2C(=NC(C#N)=[N+]2C)N(C)C1=O
InChIInChI=1S/C9H10N5O2/c1-12-5(4-10)11-7-6(12)8(15)14(3)9(16)13(7)2/h6H,1-3H3/q+1
InChIKeyPPMPBXPSZGHMQA-UHFFFAOYSA-N
MW220.21 g/mol
LogP-1.14
Rot. Bonds

About 1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-carbonitrile

1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-carbonitrile (PubChem CID 78176083) has the molecular formula C9H10N5O2+ and a molecular weight of 220.21 g/mol. Its IUPAC name is 1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-carbonitrile.

Molecular Properties

Compound Name1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-carbonitrile
PubChem CID78176083
Molecular FormulaC9H10N5O2+
Molecular Weight220.21 g/mol
Exact Mass220.08
IUPAC Name1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-carbonitrile
SMILESCN1C(=O)C2C(=NC(C#N)=[N+]2C)N(C)C1=O
InChIInChI=1S/C9H10N5O2/c1-12-5(4-10)11-7-6(12)8(15)14(3)9(16)13(7)2/h6H,1-3H3/q+1
InChIKeyPPMPBXPSZGHMQA-UHFFFAOYSA-N
XLogP-1.14
TPSA79.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.21
LogP ≤ 5-1.14
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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Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-carbonitrile?
The IUPAC name of 1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-carbonitrile (CID 78176083) is 1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-carbonitrile.
What is the SMILES notation for 1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-carbonitrile?
The canonical SMILES for 1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-carbonitrile is CN1C(=O)C2C(=NC(C#N)=[N+]2C)N(C)C1=O.
What is the InChIKey of 1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-carbonitrile?
The InChIKey is PPMPBXPSZGHMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N5O2/c1-12-5(4-10)11-7-6(12)8(15)14(3)9(16)13(7)2/h6H,1-3H3/q+1.
What are the key properties of 1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-carbonitrile?
1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-carbonitrile has a molecular weight of 220.21 g/mol, XLogP of -1.14, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-carbonitrile is sourced from PubChem (CID 78176083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).