3,7-dihydropurine-2,6-dione

C5H4N4O2 — CID 1188

IUPAC3,7-dihydropurine-2,6-dione
SMILESO=c1[nH]c(=O)c2[nH]cnc2[nH]1
InChIInChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
InChIKeyLRFVTYWOQMYALW-UHFFFAOYSA-N
MW152.11 g/mol
LogP-1.06
Rot. Bonds

About 3,7-dihydropurine-2,6-dione

3,7-dihydropurine-2,6-dione (PubChem CID 1188) has the molecular formula C5H4N4O2 and a molecular weight of 152.11 g/mol. Its IUPAC name is 3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name3,7-dihydropurine-2,6-dione
PubChem CID1188
Molecular FormulaC5H4N4O2
Molecular Weight152.11 g/mol
Exact Mass152.03
IUPAC Name3,7-dihydropurine-2,6-dione
SMILESO=c1[nH]c(=O)c2[nH]cnc2[nH]1
InChIInChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
InChIKeyLRFVTYWOQMYALW-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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Related Compounds

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7-Methylxanthine
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1-Methylxanthine
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3-Methylxanthine
CID 70639
Enprofylline
CID 1676

Frequently Asked Questions

What is the IUPAC name of 3,7-dihydropurine-2,6-dione?
The IUPAC name of 3,7-dihydropurine-2,6-dione (CID 1188) is 3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 3,7-dihydropurine-2,6-dione?
The canonical SMILES for 3,7-dihydropurine-2,6-dione is O=c1[nH]c(=O)c2[nH]cnc2[nH]1.
What is the InChIKey of 3,7-dihydropurine-2,6-dione?
The InChIKey is LRFVTYWOQMYALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11).
What are the key properties of 3,7-dihydropurine-2,6-dione?
3,7-dihydropurine-2,6-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 3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 1188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).