7,9-dihydro-1H-purine-6,8-dione

C5H4N4O2 — CID 135414099

IUPAC7,9-dihydro-1H-purine-6,8-dione
SMILESO=c1[nH]c2nc[nH]c(=O)c2[nH]1
InChIInChI=1S/C5H4N4O2/c10-4-2-3(6-1-7-4)9-5(11)8-2/h1H,(H3,6,7,8,9,10,11)
InChIKeyBYUOBSUZYQAFJM-UHFFFAOYSA-N
MW152.11 g/mol
LogP-1.06
Rot. Bonds

About 7,9-dihydro-1H-purine-6,8-dione

7,9-dihydro-1H-purine-6,8-dione (PubChem CID 135414099) has the molecular formula C5H4N4O2 and a molecular weight of 152.11 g/mol. Its IUPAC name is 7,9-dihydro-1H-purine-6,8-dione.

Molecular Properties

Compound Name7,9-dihydro-1H-purine-6,8-dione
PubChem CID135414099
Molecular FormulaC5H4N4O2
Molecular Weight152.11 g/mol
Exact Mass152.03
IUPAC Name7,9-dihydro-1H-purine-6,8-dione
SMILESO=c1[nH]c2nc[nH]c(=O)c2[nH]1
InChIInChI=1S/C5H4N4O2/c10-4-2-3(6-1-7-4)9-5(11)8-2/h1H,(H3,6,7,8,9,10,11)
InChIKeyBYUOBSUZYQAFJM-UHFFFAOYSA-N
XLogP-1.06
TPSA94.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.11
LogP ≤ 5-1.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,9-dihydro-1H-purine-6,8-dione?
The IUPAC name of 7,9-dihydro-1H-purine-6,8-dione (CID 135414099) is 7,9-dihydro-1H-purine-6,8-dione.
What is the SMILES notation for 7,9-dihydro-1H-purine-6,8-dione?
The canonical SMILES for 7,9-dihydro-1H-purine-6,8-dione is O=c1[nH]c2nc[nH]c(=O)c2[nH]1.
What is the InChIKey of 7,9-dihydro-1H-purine-6,8-dione?
The InChIKey is BYUOBSUZYQAFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N4O2/c10-4-2-3(6-1-7-4)9-5(11)8-2/h1H,(H3,6,7,8,9,10,11).
What are the key properties of 7,9-dihydro-1H-purine-6,8-dione?
7,9-dihydro-1H-purine-6,8-dione has a molecular weight of 152.11 g/mol, XLogP of -1.06, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dihydro-1H-purine-6,8-dione is sourced from PubChem (CID 135414099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).