8,9-dimethyl-4,5-dihydro-3H-purine-2,6-dione

C7H10N4O2 — CID 58099827

IUPAC8,9-dimethyl-4,5-dihydro-3H-purine-2,6-dione
SMILESCC1=NC2C(=O)NC(=O)NC2N1C
InChIInChI=1S/C7H10N4O2/c1-3-8-4-5(11(3)2)9-7(13)10-6(4)12/h4-5H,1-2H3,(H2,9,10,12,13)
InChIKeyBXFSOKHGTPEYCB-UHFFFAOYSA-N
MW182.18 g/mol
LogP-1.12
Rot. Bonds

About 8,9-dimethyl-4,5-dihydro-3H-purine-2,6-dione

8,9-dimethyl-4,5-dihydro-3H-purine-2,6-dione (PubChem CID 58099827) has the molecular formula C7H10N4O2 and a molecular weight of 182.18 g/mol. Its IUPAC name is 8,9-dimethyl-4,5-dihydro-3H-purine-2,6-dione.

Molecular Properties

Compound Name8,9-dimethyl-4,5-dihydro-3H-purine-2,6-dione
PubChem CID58099827
Molecular FormulaC7H10N4O2
Molecular Weight182.18 g/mol
Exact Mass182.08
IUPAC Name8,9-dimethyl-4,5-dihydro-3H-purine-2,6-dione
SMILESCC1=NC2C(=O)NC(=O)NC2N1C
InChIInChI=1S/C7H10N4O2/c1-3-8-4-5(11(3)2)9-7(13)10-6(4)12/h4-5H,1-2H3,(H2,9,10,12,13)
InChIKeyBXFSOKHGTPEYCB-UHFFFAOYSA-N
XLogP-1.12
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8,9-dimethyl-4,5-dihydro-3H-purine-2,6-dione?
The IUPAC name of 8,9-dimethyl-4,5-dihydro-3H-purine-2,6-dione (CID 58099827) is 8,9-dimethyl-4,5-dihydro-3H-purine-2,6-dione.
What is the SMILES notation for 8,9-dimethyl-4,5-dihydro-3H-purine-2,6-dione?
The canonical SMILES for 8,9-dimethyl-4,5-dihydro-3H-purine-2,6-dione is CC1=NC2C(=O)NC(=O)NC2N1C.
What is the InChIKey of 8,9-dimethyl-4,5-dihydro-3H-purine-2,6-dione?
The InChIKey is BXFSOKHGTPEYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O2/c1-3-8-4-5(11(3)2)9-7(13)10-6(4)12/h4-5H,1-2H3,(H2,9,10,12,13).
What are the key properties of 8,9-dimethyl-4,5-dihydro-3H-purine-2,6-dione?
8,9-dimethyl-4,5-dihydro-3H-purine-2,6-dione has a molecular weight of 182.18 g/mol, XLogP of -1.12, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dimethyl-4,5-dihydro-3H-purine-2,6-dione is sourced from PubChem (CID 58099827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).