9-benzyl-1,3,7-trimethyl-5H-purin-3-ium-2,6,8-trione

C15H17N4O3+ — CID 78205269

IUPAC9-benzyl-1,3,7-trimethyl-5H-purin-3-ium-2,6,8-trione
SMILESCN1C(=O)C2C(=[N+](C)C1=O)N(Cc1ccccc1)C(=O)N2C
InChIInChI=1S/C15H17N4O3/c1-16-11-12(17(2)14(21)18(3)13(11)20)19(15(16)22)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3/q+1
InChIKeyLFCHTZXLEKAKTB-UHFFFAOYSA-N
MW301.33 g/mol
LogP0.56
Rot. Bonds2

About 9-benzyl-1,3,7-trimethyl-5H-purin-3-ium-2,6,8-trione

9-benzyl-1,3,7-trimethyl-5H-purin-3-ium-2,6,8-trione (PubChem CID 78205269) has the molecular formula C15H17N4O3+ and a molecular weight of 301.33 g/mol. Its IUPAC name is 9-benzyl-1,3,7-trimethyl-5H-purin-3-ium-2,6,8-trione.

Molecular Properties

Compound Name9-benzyl-1,3,7-trimethyl-5H-purin-3-ium-2,6,8-trione
PubChem CID78205269
Molecular FormulaC15H17N4O3+
Molecular Weight301.33 g/mol
Exact Mass301.13
IUPAC Name9-benzyl-1,3,7-trimethyl-5H-purin-3-ium-2,6,8-trione
SMILESCN1C(=O)C2C(=[N+](C)C1=O)N(Cc1ccccc1)C(=O)N2C
InChIInChI=1S/C15H17N4O3/c1-16-11-12(17(2)14(21)18(3)13(11)20)19(15(16)22)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3/q+1
InChIKeyLFCHTZXLEKAKTB-UHFFFAOYSA-N
XLogP0.56
TPSA63.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 98056412
(3R,4R)-1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione
CID 729946
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CID 795274
1-benzyl-8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
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CID 73329130
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CID 78212628
1-benzyl-3,7-dimethyl-8-(4-phenylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 73328925
7-benzyl-8-chloro-1,3-dimethyl-4,5-dihydropurine-2,6-dione
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2-benzyl-6-(2-chloroethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-1,3,7-trimethyl-5H-purin-3-ium-2,6,8-trione?
The IUPAC name of 9-benzyl-1,3,7-trimethyl-5H-purin-3-ium-2,6,8-trione (CID 78205269) is 9-benzyl-1,3,7-trimethyl-5H-purin-3-ium-2,6,8-trione.
What is the SMILES notation for 9-benzyl-1,3,7-trimethyl-5H-purin-3-ium-2,6,8-trione?
The canonical SMILES for 9-benzyl-1,3,7-trimethyl-5H-purin-3-ium-2,6,8-trione is CN1C(=O)C2C(=[N+](C)C1=O)N(Cc1ccccc1)C(=O)N2C.
What is the InChIKey of 9-benzyl-1,3,7-trimethyl-5H-purin-3-ium-2,6,8-trione?
The InChIKey is LFCHTZXLEKAKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N4O3/c1-16-11-12(17(2)14(21)18(3)13(11)20)19(15(16)22)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3/q+1.
What are the key properties of 9-benzyl-1,3,7-trimethyl-5H-purin-3-ium-2,6,8-trione?
9-benzyl-1,3,7-trimethyl-5H-purin-3-ium-2,6,8-trione has a molecular weight of 301.33 g/mol, XLogP of 0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-1,3,7-trimethyl-5H-purin-3-ium-2,6,8-trione is sourced from PubChem (CID 78205269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).