3-hydroxy-8-methyl-7H-purine-2,6-dione

C6H6N4O3 — CID 21122774

IUPAC3-hydroxy-8-methyl-7H-purine-2,6-dione
SMILESCc1nc2c([nH]1)c(=O)[nH]c(=O)n2O
InChIInChI=1S/C6H6N4O3/c1-2-7-3-4(8-2)10(13)6(12)9-5(3)11/h13H,1H3,(H,7,8)(H,9,11,12)
InChIKeyRFUAVAOIZVCQHR-UHFFFAOYSA-N
MW182.14 g/mol
LogP-1.04
Rot. Bonds

About 3-hydroxy-8-methyl-7H-purine-2,6-dione

3-hydroxy-8-methyl-7H-purine-2,6-dione (PubChem CID 21122774) has the molecular formula C6H6N4O3 and a molecular weight of 182.14 g/mol. Its IUPAC name is 3-hydroxy-8-methyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-hydroxy-8-methyl-7H-purine-2,6-dione
PubChem CID21122774
Molecular FormulaC6H6N4O3
Molecular Weight182.14 g/mol
Exact Mass182.04
IUPAC Name3-hydroxy-8-methyl-7H-purine-2,6-dione
SMILESCc1nc2c([nH]1)c(=O)[nH]c(=O)n2O
InChIInChI=1S/C6H6N4O3/c1-2-7-3-4(8-2)10(13)6(12)9-5(3)11/h13H,1H3,(H,7,8)(H,9,11,12)
InChIKeyRFUAVAOIZVCQHR-UHFFFAOYSA-N
XLogP-1.04
TPSA103.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 5-1.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-8-methyl-7H-purine-2,6-dione?
The IUPAC name of 3-hydroxy-8-methyl-7H-purine-2,6-dione (CID 21122774) is 3-hydroxy-8-methyl-7H-purine-2,6-dione.
What is the SMILES notation for 3-hydroxy-8-methyl-7H-purine-2,6-dione?
The canonical SMILES for 3-hydroxy-8-methyl-7H-purine-2,6-dione is Cc1nc2c([nH]1)c(=O)[nH]c(=O)n2O.
What is the InChIKey of 3-hydroxy-8-methyl-7H-purine-2,6-dione?
The InChIKey is RFUAVAOIZVCQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O3/c1-2-7-3-4(8-2)10(13)6(12)9-5(3)11/h13H,1H3,(H,7,8)(H,9,11,12).
What are the key properties of 3-hydroxy-8-methyl-7H-purine-2,6-dione?
3-hydroxy-8-methyl-7H-purine-2,6-dione has a molecular weight of 182.14 g/mol, XLogP of -1.04, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-8-methyl-7H-purine-2,6-dione is sourced from PubChem (CID 21122774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).