8-imidazol-1-yl-1,3,7-trimethylpurine-2,6-dione

C11H12N6O2 — CID 653281

IUPAC8-imidazol-1-yl-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(-n3ccnc3)n2C)n(C)c1=O
InChIInChI=1S/C11H12N6O2/c1-14-7-8(13-10(14)17-5-4-12-6-17)15(2)11(19)16(3)9(7)18/h4-6H,1-3H3
InChIKeyYMMKIRDZDXEBEP-UHFFFAOYSA-N
MW260.26 g/mol
LogP-0.84
Rot. Bonds1

About 8-imidazol-1-yl-1,3,7-trimethylpurine-2,6-dione

8-imidazol-1-yl-1,3,7-trimethylpurine-2,6-dione (PubChem CID 653281) has the molecular formula C11H12N6O2 and a molecular weight of 260.26 g/mol. Its IUPAC name is 8-imidazol-1-yl-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-imidazol-1-yl-1,3,7-trimethylpurine-2,6-dione
PubChem CID653281
Molecular FormulaC11H12N6O2
Molecular Weight260.26 g/mol
Exact Mass260.10
IUPAC Name8-imidazol-1-yl-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(-n3ccnc3)n2C)n(C)c1=O
InChIInChI=1S/C11H12N6O2/c1-14-7-8(13-10(14)17-5-4-12-6-17)15(2)11(19)16(3)9(7)18/h4-6H,1-3H3
InChIKeyYMMKIRDZDXEBEP-UHFFFAOYSA-N
XLogP-0.84
TPSA79.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 5-0.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Caffeine
CID 2519
Isbufylline
CID 65681
Etamiphyllin
CID 28329
3,7-Dimethyl-1-propargylxanthine
CID 99562
7-(2-(Dimethylamino)ethyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
CID 10612
7-Allyl-1,3-dimethylxanthine
CID 101446
3,7-Dihydro-3,7-dimethyl-1-(2-propen-1-yl)-1H-purine-2,6-dione
CID 237430
3-Methyl-7-propylpurine-2,6-dione
CID 3314397
1,3-dimethyl-7-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 847168
Isocaffeine
CID 1326
3,7-Dihydro-3,7-dimethyl-1-propyl-1H-purine-2,6-dione
CID 96448
7-Butyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
CID 70557

Frequently Asked Questions

What is the IUPAC name of 8-imidazol-1-yl-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-imidazol-1-yl-1,3,7-trimethylpurine-2,6-dione (CID 653281) is 8-imidazol-1-yl-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-imidazol-1-yl-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-imidazol-1-yl-1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(-n3ccnc3)n2C)n(C)c1=O.
What is the InChIKey of 8-imidazol-1-yl-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is YMMKIRDZDXEBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6O2/c1-14-7-8(13-10(14)17-5-4-12-6-17)15(2)11(19)16(3)9(7)18/h4-6H,1-3H3.
What are the key properties of 8-imidazol-1-yl-1,3,7-trimethylpurine-2,6-dione?
8-imidazol-1-yl-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 260.26 g/mol, XLogP of -0.84, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-imidazol-1-yl-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 653281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).