(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-dimethylazanium

C9H12N5O2+ — CID 78170074

IUPAC(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-dimethylazanium
SMILESCn1c(=O)c2c(n(C)c1=O)=NC(=[N+](C)C)N=2
InChIInChI=1S/C9H12N5O2/c1-12(2)8-10-5-6(11-8)13(3)9(16)14(4)7(5)15/h1-4H3/q+1
InChIKeyRISDAHHBELTXEC-UHFFFAOYSA-N
MW222.23 g/mol
LogP-3.04
Rot. Bonds

About (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-dimethylazanium

(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-dimethylazanium (PubChem CID 78170074) has the molecular formula C9H12N5O2+ and a molecular weight of 222.23 g/mol. Its IUPAC name is (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-dimethylazanium.

Molecular Properties

Compound Name(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-dimethylazanium
PubChem CID78170074
Molecular FormulaC9H12N5O2+
Molecular Weight222.23 g/mol
Exact Mass222.10
IUPAC Name(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-dimethylazanium
SMILESCn1c(=O)c2c(n(C)c1=O)=NC(=[N+](C)C)N=2
InChIInChI=1S/C9H12N5O2/c1-12(2)8-10-5-6(11-8)13(3)9(16)14(4)7(5)15/h1-4H3/q+1
InChIKeyRISDAHHBELTXEC-UHFFFAOYSA-N
XLogP-3.04
TPSA71.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 5-3.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1',3'-dimethylspiro[cyclohexane-1,8'-purine]-2',6'(1'H,3'H)-dione
CID 619179
3H-Pyrimido(5,4-c)(1,2,5)oxadiazine-6,8(5H,7H)-dione, 3,3,5,7-tetramethyl-
CID 201030
3-Ethyl-3,5,7-trimethyl-3,5-dihydro-pyrimido[5,4-c][1,2,5]oxadiazine-6,8-dione
CID 3118971
1-methyl-3-(2-methylpropyl)-8H-purine-2,6-dione
CID 23586066
Xanthine, 1,3,8,8-tetramethyl-
CID 120343
Dimethyl-1h-purine-2,6-dione
CID 18755286
1.3.4-Trimethylxanthin
CID 89710147
Dimethylpropargylxanthine
CID 129675655
1,3,4,9-Tetramethylpurine-2,6,8-trione
CID 67546830
1,3-Dimethylpurine-2,6,8-trione
CID 14754220
Theophylline-8-thione
CID 78205811
Dimethylpropylxanthine
CID 129735825

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-dimethylazanium?
The IUPAC name of (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-dimethylazanium (CID 78170074) is (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-dimethylazanium.
What is the SMILES notation for (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-dimethylazanium?
The canonical SMILES for (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-dimethylazanium is Cn1c(=O)c2c(n(C)c1=O)=NC(=[N+](C)C)N=2.
What is the InChIKey of (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-dimethylazanium?
The InChIKey is RISDAHHBELTXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N5O2/c1-12(2)8-10-5-6(11-8)13(3)9(16)14(4)7(5)15/h1-4H3/q+1.
What are the key properties of (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-dimethylazanium?
(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-dimethylazanium has a molecular weight of 222.23 g/mol, XLogP of -3.04, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-dimethylazanium is sourced from PubChem (CID 78170074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).