1-methyl-7,9-dihydropurine-2,8-dione

C6H6N4O2 — CID 23422305

IUPAC1-methyl-7,9-dihydropurine-2,8-dione
SMILESCn1cc2[nH]c(=O)[nH]c2nc1=O
InChIInChI=1S/C6H6N4O2/c1-10-2-3-4(9-6(10)12)8-5(11)7-3/h2H,1H3,(H2,7,8,9,11,12)
InChIKeyDDZZXNKFOQVQQL-UHFFFAOYSA-N
MW166.14 g/mol
LogP-1.05
Rot. Bonds

About 1-methyl-7,9-dihydropurine-2,8-dione

1-methyl-7,9-dihydropurine-2,8-dione (PubChem CID 23422305) has the molecular formula C6H6N4O2 and a molecular weight of 166.14 g/mol. Its IUPAC name is 1-methyl-7,9-dihydropurine-2,8-dione.

Molecular Properties

Compound Name1-methyl-7,9-dihydropurine-2,8-dione
PubChem CID23422305
Molecular FormulaC6H6N4O2
Molecular Weight166.14 g/mol
Exact Mass166.05
IUPAC Name1-methyl-7,9-dihydropurine-2,8-dione
SMILESCn1cc2[nH]c(=O)[nH]c2nc1=O
InChIInChI=1S/C6H6N4O2/c1-10-2-3-4(9-6(10)12)8-5(11)7-3/h2H,1H3,(H2,7,8,9,11,12)
InChIKeyDDZZXNKFOQVQQL-UHFFFAOYSA-N
XLogP-1.05
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.14
LogP ≤ 5-1.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,9-dimethyl-2,8-dioxo-2,3,8,9-tetrahydro-1H-purin-6(7H)-iminium chloride
CID 46915369
6-Amino-9-methyl-1,7-dihydropurine-2,8-dione;hydrochloride
CID 46915512
6-Amino-9-methyl-1,7-dihydropurine-2,8-dione
CID 46915513
1,9-Dimethyl-8-oxoisoguanine
CID 46915370
purin-8(3H)-one, 3-methyl-
CID 85804802
purin-8(1H)-one, 1-methyl-
CID 119097784
purin-2(1H)-one, 8-mercapto-1-methyl-
CID 135755328
1-Methyl-2-hydroxy-7,9-dihydropurin-8-one
CID 129661190
1,3-Dimethyl-2,8-dioxo purine
CID 129818009
1,3,6,9-tetramethyl-7H-purin-3-ium-2,8-dione
CID 134891823
1,3,7-Trimethylpurine-2,8-dione
CID 19864741
1,3-Dimethylpurin-2-one
CID 20781927

Frequently Asked Questions

What is the IUPAC name of 1-methyl-7,9-dihydropurine-2,8-dione?
The IUPAC name of 1-methyl-7,9-dihydropurine-2,8-dione (CID 23422305) is 1-methyl-7,9-dihydropurine-2,8-dione.
What is the SMILES notation for 1-methyl-7,9-dihydropurine-2,8-dione?
The canonical SMILES for 1-methyl-7,9-dihydropurine-2,8-dione is Cn1cc2[nH]c(=O)[nH]c2nc1=O.
What is the InChIKey of 1-methyl-7,9-dihydropurine-2,8-dione?
The InChIKey is DDZZXNKFOQVQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O2/c1-10-2-3-4(9-6(10)12)8-5(11)7-3/h2H,1H3,(H2,7,8,9,11,12).
What are the key properties of 1-methyl-7,9-dihydropurine-2,8-dione?
1-methyl-7,9-dihydropurine-2,8-dione has a molecular weight of 166.14 g/mol, XLogP of -1.05, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7,9-dihydropurine-2,8-dione is sourced from PubChem (CID 23422305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).