8-benzyl-3,7-dihydropurine-2,6-dione

C12H10N4O2 — CID 18435695

IUPAC8-benzyl-3,7-dihydropurine-2,6-dione
SMILESO=c1[nH]c(=O)c2[nH]c(Cc3ccccc3)nc2[nH]1
InChIInChI=1S/C12H10N4O2/c17-11-9-10(15-12(18)16-11)14-8(13-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,13,14,15,16,17,18)
InChIKeyARLSKSAJKBBXPV-UHFFFAOYSA-N
MW242.24 g/mol
LogP0.53
Rot. Bonds2

About 8-benzyl-3,7-dihydropurine-2,6-dione

8-benzyl-3,7-dihydropurine-2,6-dione (PubChem CID 18435695) has the molecular formula C12H10N4O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 8-benzyl-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-benzyl-3,7-dihydropurine-2,6-dione
PubChem CID18435695
Molecular FormulaC12H10N4O2
Molecular Weight242.24 g/mol
Exact Mass242.08
IUPAC Name8-benzyl-3,7-dihydropurine-2,6-dione
SMILESO=c1[nH]c(=O)c2[nH]c(Cc3ccccc3)nc2[nH]1
InChIInChI=1S/C12H10N4O2/c17-11-9-10(15-12(18)16-11)14-8(13-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,13,14,15,16,17,18)
InChIKeyARLSKSAJKBBXPV-UHFFFAOYSA-N
XLogP0.53
TPSA94.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-benzyl-3,7-dihydropurine-2,6-dione?
The IUPAC name of 8-benzyl-3,7-dihydropurine-2,6-dione (CID 18435695) is 8-benzyl-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 8-benzyl-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 8-benzyl-3,7-dihydropurine-2,6-dione is O=c1[nH]c(=O)c2[nH]c(Cc3ccccc3)nc2[nH]1.
What is the InChIKey of 8-benzyl-3,7-dihydropurine-2,6-dione?
The InChIKey is ARLSKSAJKBBXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2/c17-11-9-10(15-12(18)16-11)14-8(13-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,13,14,15,16,17,18).
What are the key properties of 8-benzyl-3,7-dihydropurine-2,6-dione?
8-benzyl-3,7-dihydropurine-2,6-dione has a molecular weight of 242.24 g/mol, XLogP of 0.53, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 18435695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).