1,3,7-tribenzyl-8-(1-ethoxyethenyl)purine-2,6-dione

C30H28N4O3 — CID 23657006

IUPAC1,3,7-tribenzyl-8-(1-ethoxyethenyl)purine-2,6-dione
SMILESC=C(OCC)c1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2Cc2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C30H28N4O3/c1-3-37-22(2)27-31-28-26(32(27)19-23-13-7-4-8-14-23)29(35)34(21-25-17-11-6-12-18-25)30(36)33(28)20-24-15-9-5-10-16-24/h4-18H,2-3,19-21H2,1H3
InChIKeyYXGYCKMGAYAQFD-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.51
Rot. Bonds9

About 1,3,7-tribenzyl-8-(1-ethoxyethenyl)purine-2,6-dione

1,3,7-tribenzyl-8-(1-ethoxyethenyl)purine-2,6-dione (PubChem CID 23657006) has the molecular formula C30H28N4O3 and a molecular weight of 492.58 g/mol. Its IUPAC name is 1,3,7-tribenzyl-8-(1-ethoxyethenyl)purine-2,6-dione.

Molecular Properties

Compound Name1,3,7-tribenzyl-8-(1-ethoxyethenyl)purine-2,6-dione
PubChem CID23657006
Molecular FormulaC30H28N4O3
Molecular Weight492.58 g/mol
Exact Mass492.22
IUPAC Name1,3,7-tribenzyl-8-(1-ethoxyethenyl)purine-2,6-dione
SMILESC=C(OCC)c1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2Cc2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C30H28N4O3/c1-3-37-22(2)27-31-28-26(32(27)19-23-13-7-4-8-14-23)29(35)34(21-25-17-11-6-12-18-25)30(36)33(28)20-24-15-9-5-10-16-24/h4-18H,2-3,19-21H2,1H3
InChIKeyYXGYCKMGAYAQFD-UHFFFAOYSA-N
XLogP4.51
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

8-amino-1,7-dibenzyl-3-methylpurine-2,6-dione
CID 1097773
ethyl 3-benzyl-4-oxoquinazoline-2-carboxylate
CID 53277831
7-benzyl-8-tert-butyl-3-(2-hydroxyethyl)-1-propylpurine-2,6-dione
CID 21258190
4-benzyl-7-methyl-2-prop-2-enyl-6H-purino[7,8-a]imidazole-1,3-dione
CID 44570416
3-benzyl-8-(bromomethyl)-7-(2-oxopropyl)-1-propylpurine-2,6-dione
CID 11396361
3-benzyl-7-ethyl-1-(2-oxopropyl)purine-2,6-dione
CID 5114927
3-benzyl-1-[(4-tert-butylphenyl)methyl]-7-ethylpurine-2,6-dione
CID 3442382
3-benzyl-8-(hydroxymethyl)-7-(3-oxobutan-2-yl)-1-propylpurine-2,6-dione
CID 11485926
3-benzyl-1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-7-ethylpurine-2,6-dione
CID 4027315
1-benzyl-7-ethyl-3-(2-methylphenyl)purine-2,6-dione
CID 83289313
ethyl (2S)-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoate
CID 1414598
ethyl 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoate
CID 2946564

Frequently Asked Questions

What is the IUPAC name of 1,3,7-tribenzyl-8-(1-ethoxyethenyl)purine-2,6-dione?
The IUPAC name of 1,3,7-tribenzyl-8-(1-ethoxyethenyl)purine-2,6-dione (CID 23657006) is 1,3,7-tribenzyl-8-(1-ethoxyethenyl)purine-2,6-dione.
What is the SMILES notation for 1,3,7-tribenzyl-8-(1-ethoxyethenyl)purine-2,6-dione?
The canonical SMILES for 1,3,7-tribenzyl-8-(1-ethoxyethenyl)purine-2,6-dione is C=C(OCC)c1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2Cc2ccccc2)n1Cc1ccccc1.
What is the InChIKey of 1,3,7-tribenzyl-8-(1-ethoxyethenyl)purine-2,6-dione?
The InChIKey is YXGYCKMGAYAQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O3/c1-3-37-22(2)27-31-28-26(32(27)19-23-13-7-4-8-14-23)29(35)34(21-25-17-11-6-12-18-25)30(36)33(28)20-24-15-9-5-10-16-24/h4-18H,2-3,19-21H2,1H3.
What are the key properties of 1,3,7-tribenzyl-8-(1-ethoxyethenyl)purine-2,6-dione?
1,3,7-tribenzyl-8-(1-ethoxyethenyl)purine-2,6-dione has a molecular weight of 492.58 g/mol, XLogP of 4.51, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-tribenzyl-8-(1-ethoxyethenyl)purine-2,6-dione is sourced from PubChem (CID 23657006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).