2-methoxy-1,7,9-trimethylpurine-6,8-dione

C9H12N4O3 — CID 15872156

IUPAC2-methoxy-1,7,9-trimethylpurine-6,8-dione
SMILESCOc1nc2c(c(=O)n1C)n(C)c(=O)n2C
InChIInChI=1S/C9H12N4O3/c1-11-5-6(12(2)9(11)15)10-8(16-4)13(3)7(5)14/h1-4H3
InChIKeyZVQXCXPGLSBNCX-UHFFFAOYSA-N
MW224.22 g/mol
LogP-1.02
Rot. Bonds1

About 2-methoxy-1,7,9-trimethylpurine-6,8-dione

2-methoxy-1,7,9-trimethylpurine-6,8-dione (PubChem CID 15872156) has the molecular formula C9H12N4O3 and a molecular weight of 224.22 g/mol. Its IUPAC name is 2-methoxy-1,7,9-trimethylpurine-6,8-dione.

Molecular Properties

Compound Name2-methoxy-1,7,9-trimethylpurine-6,8-dione
PubChem CID15872156
Molecular FormulaC9H12N4O3
Molecular Weight224.22 g/mol
Exact Mass224.09
IUPAC Name2-methoxy-1,7,9-trimethylpurine-6,8-dione
SMILESCOc1nc2c(c(=O)n1C)n(C)c(=O)n2C
InChIInChI=1S/C9H12N4O3/c1-11-5-6(12(2)9(11)15)10-8(16-4)13(3)7(5)14/h1-4H3
InChIKeyZVQXCXPGLSBNCX-UHFFFAOYSA-N
XLogP-1.02
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 5-1.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Liberine
CID 46926249
8-Hydroxy-7-methylguanine
CID 135464078
Caffeine bromide
CID 21966
3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione monohydrochloride
CID 22181
Caffeine, monohydriodide
CID 28309
2,6-diamino-4-hydroxy-5-N-methylformamidopyrimidine
CID 135398708
7,9-Dimethyl-2-(methylamino)-1,8-dihydropurin-6-one
CID 163105540
Purine, 1,6-dihydro-8-hydroxy-1-methyl-6-oxo-
CID 23422308
Purine, 6,8-dihydroxy-9-methyl-
CID 135755327
8-Hydroxy-9-methylguanine
CID 135566515
3,7,9-Trimethylpurine-6,8-dione
CID 163041436
2-(Dimethylamino)-7,9-dimethyl-1,8-dihydropurin-6-one
CID 163106187

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1,7,9-trimethylpurine-6,8-dione?
The IUPAC name of 2-methoxy-1,7,9-trimethylpurine-6,8-dione (CID 15872156) is 2-methoxy-1,7,9-trimethylpurine-6,8-dione.
What is the SMILES notation for 2-methoxy-1,7,9-trimethylpurine-6,8-dione?
The canonical SMILES for 2-methoxy-1,7,9-trimethylpurine-6,8-dione is COc1nc2c(c(=O)n1C)n(C)c(=O)n2C.
What is the InChIKey of 2-methoxy-1,7,9-trimethylpurine-6,8-dione?
The InChIKey is ZVQXCXPGLSBNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O3/c1-11-5-6(12(2)9(11)15)10-8(16-4)13(3)7(5)14/h1-4H3.
What are the key properties of 2-methoxy-1,7,9-trimethylpurine-6,8-dione?
2-methoxy-1,7,9-trimethylpurine-6,8-dione has a molecular weight of 224.22 g/mol, XLogP of -1.02, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1,7,9-trimethylpurine-6,8-dione is sourced from PubChem (CID 15872156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).