1,3-diethynyl-7H-purine-2,6-dione

C9H4N4O2 — CID 122583508

IUPAC1,3-diethynyl-7H-purine-2,6-dione
SMILESC#Cn1c(=O)c2[nH]cnc2n(C#C)c1=O
InChIInChI=1S/C9H4N4O2/c1-3-12-7-6(10-5-11-7)8(14)13(4-2)9(12)15/h1-2,5H,(H,10,11)
InChIKeyIJYUYRNYJKLULC-UHFFFAOYSA-N
MW200.16 g/mol
LogP-1.24
Rot. Bonds

About 1,3-diethynyl-7H-purine-2,6-dione

1,3-diethynyl-7H-purine-2,6-dione (PubChem CID 122583508) has the molecular formula C9H4N4O2 and a molecular weight of 200.16 g/mol. Its IUPAC name is 1,3-diethynyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-diethynyl-7H-purine-2,6-dione
PubChem CID122583508
Molecular FormulaC9H4N4O2
Molecular Weight200.16 g/mol
Exact Mass200.03
IUPAC Name1,3-diethynyl-7H-purine-2,6-dione
SMILESC#Cn1c(=O)c2[nH]cnc2n(C#C)c1=O
InChIInChI=1S/C9H4N4O2/c1-3-12-7-6(10-5-11-7)8(14)13(4-2)9(12)15/h1-2,5H,(H,10,11)
InChIKeyIJYUYRNYJKLULC-UHFFFAOYSA-N
XLogP-1.24
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.16
LogP ≤ 5-1.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-7H-purine-2,6-dione;molecular iodine
CID 160576225
bis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine;tetrahydrate
CID 157010711
acetic acid;1,3-dimethyl-7H-purine-2,6-dione;methanamine
CID 174694484
1-(3-aminopropyl)-3-methyl-7H-purine-2,6-dione
CID 57349183
1-methyl-3-(2-methylpropanoyl)-7H-purine-2,6-dione
CID 21195478
7-amino-5-methyl-3H-imidazo[4,5-c]pyridin-4-one
CID 84716966
1-(2,6-dimethylheptan-4-yl)-3-methyl-7H-purine-2,6-dione
CID 174592039
1-(2-hydroxy-2-methylpropyl)-3-methyl-7H-purine-2,6-dione
CID 15297348
1,3-bis(2-cyclohexylethyl)-7H-purine-2,6-dione
CID 141056104
methanamine;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
CID 70150646
1,3-dimethyl-7H-purine-2,6-dione;hydroxysilane;methyl acetate
CID 173336645
1-(2,3-dihydroxybutyl)-3-methyl-7H-purine-2,6-dione
CID 141369369

Frequently Asked Questions

What is the IUPAC name of 1,3-diethynyl-7H-purine-2,6-dione?
The IUPAC name of 1,3-diethynyl-7H-purine-2,6-dione (CID 122583508) is 1,3-diethynyl-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-diethynyl-7H-purine-2,6-dione?
The canonical SMILES for 1,3-diethynyl-7H-purine-2,6-dione is C#Cn1c(=O)c2[nH]cnc2n(C#C)c1=O.
What is the InChIKey of 1,3-diethynyl-7H-purine-2,6-dione?
The InChIKey is IJYUYRNYJKLULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4N4O2/c1-3-12-7-6(10-5-11-7)8(14)13(4-2)9(12)15/h1-2,5H,(H,10,11).
What are the key properties of 1,3-diethynyl-7H-purine-2,6-dione?
1,3-diethynyl-7H-purine-2,6-dione has a molecular weight of 200.16 g/mol, XLogP of -1.24, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethynyl-7H-purine-2,6-dione is sourced from PubChem (CID 122583508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).