benzyl 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoate

C23H30N4O4 — CID 41350760

IUPACbenzyl 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)OCc1ccccc1)n2CC(C)C
InChIInChI=1S/C23H30N4O4/c1-4-5-13-26-21-20(22(29)25-23(26)30)27(14-16(2)3)18(24-21)11-12-19(28)31-15-17-9-7-6-8-10-17/h6-10,16H,4-5,11-15H2,1-3H3,(H,25,29,30)
InChIKeyFVCKSBKHNMWUFA-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.02
Rot. Bonds10

About benzyl 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoate

benzyl 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoate (PubChem CID 41350760) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is benzyl 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoate.

Molecular Properties

Compound Namebenzyl 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoate
PubChem CID41350760
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Namebenzyl 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)OCc1ccccc1)n2CC(C)C
InChIInChI=1S/C23H30N4O4/c1-4-5-13-26-21-20(22(29)25-23(26)30)27(14-16(2)3)18(24-21)11-12-19(28)31-15-17-9-7-6-8-10-17/h6-10,16H,4-5,11-15H2,1-3H3,(H,25,29,30)
InChIKeyFVCKSBKHNMWUFA-UHFFFAOYSA-N
XLogP3.02
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-[3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoyloxymethyl]furan-2-carboxylate
CID 30118347
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-ethyl-N-phenylpropanamide
CID 43025464
[2-oxo-2-(pentylamino)ethyl] 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoate
CID 34708940
3-butyl-7-(2-methylpropyl)-8-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]purine-2,6-dione
CID 27671650
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl butanoate
CID 7503949
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2-methylpropyl)propanamide
CID 27538992
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2-phenylpyrimidin-5-yl)propanamide
CID 134009321
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(1-phenylpyrazol-3-yl)propanamide
CID 55548512
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[3-(N-ethylanilino)propyl]propanamide
CID 27897949
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 30249723
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-(1H-indol-3-yl)propanoate
CID 55398267
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 26357819

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoate?
The IUPAC name of benzyl 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoate (CID 41350760) is benzyl 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoate.
What is the SMILES notation for benzyl 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoate?
The canonical SMILES for benzyl 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoate is CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)OCc1ccccc1)n2CC(C)C.
What is the InChIKey of benzyl 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoate?
The InChIKey is FVCKSBKHNMWUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-4-5-13-26-21-20(22(29)25-23(26)30)27(14-16(2)3)18(24-21)11-12-19(28)31-15-17-9-7-6-8-10-17/h6-10,16H,4-5,11-15H2,1-3H3,(H,25,29,30).
What are the key properties of benzyl 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoate?
benzyl 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoate has a molecular weight of 426.52 g/mol, XLogP of 3.02, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoate is sourced from PubChem (CID 41350760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).