1,7-dimethyl-3H-purine-2,6-dione

C7H8N4O2 — CID 4687

IUPAC1,7-dimethyl-3H-purine-2,6-dione
SMILESCn1c(=O)[nH]c2ncn(C)c2c1=O
InChIInChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
InChIKeyQUNWUDVFRNGTCO-UHFFFAOYSA-N
MW180.17 g/mol
LogP-1.04
Rot. Bonds

About 1,7-dimethyl-3H-purine-2,6-dione

1,7-dimethyl-3H-purine-2,6-dione (PubChem CID 4687) has the molecular formula C7H8N4O2 and a molecular weight of 180.17 g/mol. Its IUPAC name is 1,7-dimethyl-3H-purine-2,6-dione.

Molecular Properties

Compound Name1,7-dimethyl-3H-purine-2,6-dione
PubChem CID4687
Molecular FormulaC7H8N4O2
Molecular Weight180.17 g/mol
Exact Mass180.06
IUPAC Name1,7-dimethyl-3H-purine-2,6-dione
SMILESCn1c(=O)[nH]c2ncn(C)c2c1=O
InChIInChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
InChIKeyQUNWUDVFRNGTCO-UHFFFAOYSA-N
XLogP-1.04
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 5-1.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,7-dimethyl-3H-purine-2,6-dione?
The IUPAC name of 1,7-dimethyl-3H-purine-2,6-dione (CID 4687) is 1,7-dimethyl-3H-purine-2,6-dione.
What is the SMILES notation for 1,7-dimethyl-3H-purine-2,6-dione?
The canonical SMILES for 1,7-dimethyl-3H-purine-2,6-dione is Cn1c(=O)[nH]c2ncn(C)c2c1=O.
What is the InChIKey of 1,7-dimethyl-3H-purine-2,6-dione?
The InChIKey is QUNWUDVFRNGTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13).
What are the key properties of 1,7-dimethyl-3H-purine-2,6-dione?
1,7-dimethyl-3H-purine-2,6-dione has a molecular weight of 180.17 g/mol, XLogP of -1.04, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dimethyl-3H-purine-2,6-dione is sourced from PubChem (CID 4687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).