2-methoxy-1,9-dimethyl-7H-purine-6,8-dione

C8H10N4O3 — CID 46926249

IUPAC2-methoxy-1,9-dimethyl-7H-purine-6,8-dione
SMILESCOc1nc2c([nH]c(=O)n2C)c(=O)n1C
InChIInChI=1S/C8H10N4O3/c1-11-5-4(9-7(11)14)6(13)12(2)8(10-5)15-3/h1-3H3,(H,9,14)
InChIKeyIDVFNSHOEYLXJD-UHFFFAOYSA-N
MW210.19 g/mol
LogP-1.03
Rot. Bonds1

About 2-methoxy-1,9-dimethyl-7H-purine-6,8-dione

2-methoxy-1,9-dimethyl-7H-purine-6,8-dione (PubChem CID 46926249) has the molecular formula C8H10N4O3 and a molecular weight of 210.19 g/mol. Its IUPAC name is 2-methoxy-1,9-dimethyl-7H-purine-6,8-dione.

Molecular Properties

Compound Name2-methoxy-1,9-dimethyl-7H-purine-6,8-dione
PubChem CID46926249
Molecular FormulaC8H10N4O3
Molecular Weight210.19 g/mol
Exact Mass210.08
IUPAC Name2-methoxy-1,9-dimethyl-7H-purine-6,8-dione
SMILESCOc1nc2c([nH]c(=O)n2C)c(=O)n1C
InChIInChI=1S/C8H10N4O3/c1-11-5-4(9-7(11)14)6(13)12(2)8(10-5)15-3/h1-3H3,(H,9,14)
InChIKeyIDVFNSHOEYLXJD-UHFFFAOYSA-N
XLogP-1.03
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 5-1.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6,8-Dihydroxypurine
CID 135414099
Methylliberine
CID 15872156
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-amino-7-methyl-8,9-dihydro-1H-purin-6-one
CID 135499688
2,6-diamino-4-hydroxy-5-N-methylformamidopyrimidine
CID 135398708
N-(2,4-diamino-1-methyl-6-oxopyrimidin-5-yl)formamide
CID 333439
2-Amino-9-hexyl-1,7-dihydropurine-6,8-dione
CID 135415605
2-amino-9-hexyl-7-methyl-1H-purine-6,8-dione
CID 135415606
3,7,9-Trimethylpurine-6,8-dione
CID 163041436

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1,9-dimethyl-7H-purine-6,8-dione?
The IUPAC name of 2-methoxy-1,9-dimethyl-7H-purine-6,8-dione (CID 46926249) is 2-methoxy-1,9-dimethyl-7H-purine-6,8-dione.
What is the SMILES notation for 2-methoxy-1,9-dimethyl-7H-purine-6,8-dione?
The canonical SMILES for 2-methoxy-1,9-dimethyl-7H-purine-6,8-dione is COc1nc2c([nH]c(=O)n2C)c(=O)n1C.
What is the InChIKey of 2-methoxy-1,9-dimethyl-7H-purine-6,8-dione?
The InChIKey is IDVFNSHOEYLXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O3/c1-11-5-4(9-7(11)14)6(13)12(2)8(10-5)15-3/h1-3H3,(H,9,14).
What are the key properties of 2-methoxy-1,9-dimethyl-7H-purine-6,8-dione?
2-methoxy-1,9-dimethyl-7H-purine-6,8-dione has a molecular weight of 210.19 g/mol, XLogP of -1.03, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1,9-dimethyl-7H-purine-6,8-dione is sourced from PubChem (CID 46926249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).