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

C9H12N5O2+ — CID 78175514

IUPAC(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-ethylazanium
SMILESCC/[NH+]=C1\N=c2c(=O)n(C)c(=O)n(C)c2=N1
InChIInChI=1S/C9H11N5O2/c1-4-10-8-11-5-6(12-8)13(2)9(16)14(3)7(5)15/h4H2,1-3H3/p+1/b10-8+
InChIKeyUVJSBGZBVMZOKI-CSKARUKUSA-O
MW222.23 g/mol
LogP-4.21
Rot. Bonds1

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

(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-ethylazanium (PubChem CID 78175514) 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)-ethylazanium.

Molecular Properties

Compound Name(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-ethylazanium
PubChem CID78175514
Molecular FormulaC9H12N5O2+
Molecular Weight222.23 g/mol
Exact Mass222.10
IUPAC Name(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-ethylazanium
SMILESCC/[NH+]=C1\N=c2c(=O)n(C)c(=O)n(C)c2=N1
InChIInChI=1S/C9H11N5O2/c1-4-10-8-11-5-6(12-8)13(2)9(16)14(3)7(5)15/h4H2,1-3H3/p+1/b10-8+
InChIKeyUVJSBGZBVMZOKI-CSKARUKUSA-O
XLogP-4.21
TPSA82.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 5-4.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Trimethyluric acid
CID 89514338
Xanthine, 1,3,8,8-tetramethyl-
CID 120343
Dimethylpropargylxanthine
CID 129675655
d6-Ethylguanine
CID 129684450
1-Isobutyl-4-methylxanthine
CID 129718356
8-Oxo-9-ethylguanine
CID 129723627
Dimethylpropylxanthine
CID 129735825
1-Methyl-6-propan-2-ylimino-1,3-diazinane-2,4-dione
CID 145924383
1H-Purine-2,6,8(3H)-trione,7,9-dihydro-3-methyl-
CID 10035199
9-Butylpurine-2,6,8-trione
CID 70402910
1-methyl-3H-purine-2,6,8-trione
CID 136250268
6-(2-Aminoethylimino)-5-imino-1,3-diazinane-2,4-dione
CID 136625743

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-ethylazanium?
The IUPAC name of (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-ethylazanium (CID 78175514) is (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-ethylazanium.
What is the SMILES notation for (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-ethylazanium?
The canonical SMILES for (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-ethylazanium is CC/[NH+]=C1\N=c2c(=O)n(C)c(=O)n(C)c2=N1.
What is the InChIKey of (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-ethylazanium?
The InChIKey is UVJSBGZBVMZOKI-CSKARUKUSA-O. The full InChI is InChI=1S/C9H11N5O2/c1-4-10-8-11-5-6(12-8)13(2)9(16)14(3)7(5)15/h4H2,1-3H3/p+1/b10-8+.
What are the key properties of (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-ethylazanium?
(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-ethylazanium has a molecular weight of 222.23 g/mol, XLogP of -4.21, 1 rotatable bonds, 1 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)-ethylazanium is sourced from PubChem (CID 78175514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).