2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-hydroxyethanimidamide

C9H12N6O3 — CID 3057490

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-hydroxyethanimidamide
SMILESCn1c(=O)c2c(ncn2CC(N)=NO)n(C)c1=O
InChIInChI=1S/C9H12N6O3/c1-13-7-6(8(16)14(2)9(13)17)15(4-11-7)3-5(10)12-18/h4,18H,3H2,1-2H3,(H2,10,12)
InChIKeyJSGKUNQWGYLLLG-UHFFFAOYSA-N
MW252.23 g/mol
LogP-1.82
Rot. Bonds2

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-hydroxyethanimidamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-hydroxyethanimidamide (PubChem CID 3057490) has the molecular formula C9H12N6O3 and a molecular weight of 252.23 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-hydroxyethanimidamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-hydroxyethanimidamide
PubChem CID3057490
Molecular FormulaC9H12N6O3
Molecular Weight252.23 g/mol
Exact Mass252.10
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-hydroxyethanimidamide
SMILESCn1c(=O)c2c(ncn2CC(N)=NO)n(C)c1=O
InChIInChI=1S/C9H12N6O3/c1-13-7-6(8(16)14(2)9(13)17)15(4-11-7)3-5(10)12-18/h4,18H,3H2,1-2H3,(H2,10,12)
InChIKeyJSGKUNQWGYLLLG-UHFFFAOYSA-N
XLogP-1.82
TPSA120.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 5-1.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-propan-2-ylpropanimidamide
CID 3294503
7-(aminomethyl)-1,3-dimethylpurine-2,6-dione
CID 22105142
2-oxopropyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 4692441
(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl ethyl carbonate
CID 23455264
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-propan-2-ylacetamide
CID 694655
7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 2965224
2-[(E)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylideneamino]guanidine
CID 22086587
ethane;7-ethyl-1,3-dimethylpurine-2,6-dione
CID 145188731
1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione
CID 10634405
7-[2-(4-hydroxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 17410865
7-[2-(2-fluorophenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 7856335
7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 70482858

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-hydroxyethanimidamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-hydroxyethanimidamide (CID 3057490) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-hydroxyethanimidamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-hydroxyethanimidamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-hydroxyethanimidamide is Cn1c(=O)c2c(ncn2CC(N)=NO)n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-hydroxyethanimidamide?
The InChIKey is JSGKUNQWGYLLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6O3/c1-13-7-6(8(16)14(2)9(13)17)15(4-11-7)3-5(10)12-18/h4,18H,3H2,1-2H3,(H2,10,12).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-hydroxyethanimidamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-hydroxyethanimidamide has a molecular weight of 252.23 g/mol, XLogP of -1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-hydroxyethanimidamide is sourced from PubChem (CID 3057490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).