8,8-diethyl-3H-purine-2,6-dione

C9H12N4O2 — CID 150069526

IUPAC8,8-diethyl-3H-purine-2,6-dione
SMILESCCC1(CC)N=c2[nH]c(=O)[nH]c(=O)c2=N1
InChIInChI=1S/C9H12N4O2/c1-3-9(4-2)12-5-6(13-9)10-8(15)11-7(5)14/h3-4H2,1-2H3,(H2,10,11,13,14,15)
InChIKeyDOYYRHKIBSHBDP-UHFFFAOYSA-N
MW208.22 g/mol
LogP-1.17
Rot. Bonds2

About 8,8-diethyl-3H-purine-2,6-dione

8,8-diethyl-3H-purine-2,6-dione (PubChem CID 150069526) has the molecular formula C9H12N4O2 and a molecular weight of 208.22 g/mol. Its IUPAC name is 8,8-diethyl-3H-purine-2,6-dione.

Molecular Properties

Compound Name8,8-diethyl-3H-purine-2,6-dione
PubChem CID150069526
Molecular FormulaC9H12N4O2
Molecular Weight208.22 g/mol
Exact Mass208.10
IUPAC Name8,8-diethyl-3H-purine-2,6-dione
SMILESCCC1(CC)N=c2[nH]c(=O)[nH]c(=O)c2=N1
InChIInChI=1S/C9H12N4O2/c1-3-9(4-2)12-5-6(13-9)10-8(15)11-7(5)14/h3-4H2,1-2H3,(H2,10,11,13,14,15)
InChIKeyDOYYRHKIBSHBDP-UHFFFAOYSA-N
XLogP-1.17
TPSA90.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 5-1.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

8-Methylpurine-2,6-dione
CID 11147906
Xanthine, 1,3,8,8-tetramethyl-
CID 120343
8-Oxoxanthine
CID 446859
3,8-Dihydro-1H-purine-2,6-dione
CID 68891898
8-Aminopurine-2,6-dione
CID 136490869
Dimethylpropylxanthine
CID 129735825
1H-Purine-2,6,8(3H)-trione,7,9-dihydro-3-methyl-
CID 10035199
1-methyl-3H-purine-2,6,8-trione
CID 136250268
1-amino-8,8-dimethyl-3H-purine-2,6-dione
CID 144780164
8,8-diamino-3H-purine-2,6-dione
CID 149636612
8,8-dipropyl-3H-purine-2,6-dione
CID 149750842
8,8-dimethyl-3H-purine-2,6-dione
CID 150276234

Frequently Asked Questions

What is the IUPAC name of 8,8-diethyl-3H-purine-2,6-dione?
The IUPAC name of 8,8-diethyl-3H-purine-2,6-dione (CID 150069526) is 8,8-diethyl-3H-purine-2,6-dione.
What is the SMILES notation for 8,8-diethyl-3H-purine-2,6-dione?
The canonical SMILES for 8,8-diethyl-3H-purine-2,6-dione is CCC1(CC)N=c2[nH]c(=O)[nH]c(=O)c2=N1.
What is the InChIKey of 8,8-diethyl-3H-purine-2,6-dione?
The InChIKey is DOYYRHKIBSHBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2/c1-3-9(4-2)12-5-6(13-9)10-8(15)11-7(5)14/h3-4H2,1-2H3,(H2,10,11,13,14,15).
What are the key properties of 8,8-diethyl-3H-purine-2,6-dione?
8,8-diethyl-3H-purine-2,6-dione has a molecular weight of 208.22 g/mol, XLogP of -1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-diethyl-3H-purine-2,6-dione is sourced from PubChem (CID 150069526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).