1,8-dihydroxy-3,4,8,9-tetramethylpurine-2,6-dione

C9H14N4O4 — CID 142664689

IUPAC1,8-dihydroxy-3,4,8,9-tetramethylpurine-2,6-dione
SMILESCN1C(=O)N(O)C(=O)C2=NC(C)(O)N(C)C21C
InChIInChI=1S/C9H14N4O4/c1-8-5(10-9(2,16)12(8)4)6(14)13(17)7(15)11(8)3/h16-17H,1-4H3
InChIKeyHTRYNLZSPAYCOM-UHFFFAOYSA-N
MW242.23 g/mol
LogP-0.96
Rot. Bonds

About 1,8-dihydroxy-3,4,8,9-tetramethylpurine-2,6-dione

1,8-dihydroxy-3,4,8,9-tetramethylpurine-2,6-dione (PubChem CID 142664689) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is 1,8-dihydroxy-3,4,8,9-tetramethylpurine-2,6-dione.

Molecular Properties

Compound Name1,8-dihydroxy-3,4,8,9-tetramethylpurine-2,6-dione
PubChem CID142664689
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Name1,8-dihydroxy-3,4,8,9-tetramethylpurine-2,6-dione
SMILESCN1C(=O)N(O)C(=O)C2=NC(C)(O)N(C)C21C
InChIInChI=1S/C9H14N4O4/c1-8-5(10-9(2,16)12(8)4)6(14)13(17)7(15)11(8)3/h16-17H,1-4H3
InChIKeyHTRYNLZSPAYCOM-UHFFFAOYSA-N
XLogP-0.96
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,8-dihydroxy-3,4,8,9-tetramethylpurine-2,6-dione?
The IUPAC name of 1,8-dihydroxy-3,4,8,9-tetramethylpurine-2,6-dione (CID 142664689) is 1,8-dihydroxy-3,4,8,9-tetramethylpurine-2,6-dione.
What is the SMILES notation for 1,8-dihydroxy-3,4,8,9-tetramethylpurine-2,6-dione?
The canonical SMILES for 1,8-dihydroxy-3,4,8,9-tetramethylpurine-2,6-dione is CN1C(=O)N(O)C(=O)C2=NC(C)(O)N(C)C21C.
What is the InChIKey of 1,8-dihydroxy-3,4,8,9-tetramethylpurine-2,6-dione?
The InChIKey is HTRYNLZSPAYCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-8-5(10-9(2,16)12(8)4)6(14)13(17)7(15)11(8)3/h16-17H,1-4H3.
What are the key properties of 1,8-dihydroxy-3,4,8,9-tetramethylpurine-2,6-dione?
1,8-dihydroxy-3,4,8,9-tetramethylpurine-2,6-dione has a molecular weight of 242.23 g/mol, XLogP of -0.96, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dihydroxy-3,4,8,9-tetramethylpurine-2,6-dione is sourced from PubChem (CID 142664689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).