3-(7-butyl-2,6-dioxo-3-propylpurin-8-yl)propanoate

C15H21N4O4- — CID 7024303

IUPAC3-(7-butyl-2,6-dioxo-3-propylpurin-8-yl)propanoate
SMILESCCCCn1c(CCC(=O)[O-])nc2c1c(=O)[nH]c(=O)n2CCC
InChIInChI=1S/C15H22N4O4/c1-3-5-9-18-10(6-7-11(20)21)16-13-12(18)14(22)17-15(23)19(13)8-4-2/h3-9H2,1-2H3,(H,20,21)(H,17,22,23)/p-1
InChIKeyAZSRKOPFSMYYEH-UHFFFAOYSA-M
MW321.36 g/mol
LogP-0.22
Rot. Bonds8

About 3-(7-butyl-2,6-dioxo-3-propylpurin-8-yl)propanoate

3-(7-butyl-2,6-dioxo-3-propylpurin-8-yl)propanoate (PubChem CID 7024303) has the molecular formula C15H21N4O4- and a molecular weight of 321.36 g/mol. Its IUPAC name is 3-(7-butyl-2,6-dioxo-3-propylpurin-8-yl)propanoate.

Molecular Properties

Compound Name3-(7-butyl-2,6-dioxo-3-propylpurin-8-yl)propanoate
PubChem CID7024303
Molecular FormulaC15H21N4O4-
Molecular Weight321.36 g/mol
Exact Mass321.16
IUPAC Name3-(7-butyl-2,6-dioxo-3-propylpurin-8-yl)propanoate
SMILESCCCCn1c(CCC(=O)[O-])nc2c1c(=O)[nH]c(=O)n2CCC
InChIInChI=1S/C15H22N4O4/c1-3-5-9-18-10(6-7-11(20)21)16-13-12(18)14(22)17-15(23)19(13)8-4-2/h3-9H2,1-2H3,(H,20,21)(H,17,22,23)/p-1
InChIKeyAZSRKOPFSMYYEH-UHFFFAOYSA-M
XLogP-0.22
TPSA112.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-butyl-3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-ethylpropanamide
CID 35824765
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(4-methylcyclohexyl)propanamide
CID 42997489
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(dicyclopropylmethyl)propanamide
CID 30263752
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(cyclopentylmethyl)propanamide
CID 43067680
(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-2,6-dioxo-7-pentylpurin-8-yl)-N-(2,6-difluorophenyl)propanamide
CID 55345889
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl benzoate
CID 4791325
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(cyclohexylmethyl)-N-methylpropanamide
CID 43057444
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2-methoxyphenyl)propanamide
CID 26914779
3-butyl-8-[3-(2-ethylmorpholin-4-yl)-3-oxopropyl]-7-pentylpurine-2,6-dione
CID 43059045
[2-oxo-2-(pentylamino)ethyl] 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoate
CID 34708940

Frequently Asked Questions

What is the IUPAC name of 3-(7-butyl-2,6-dioxo-3-propylpurin-8-yl)propanoate?
The IUPAC name of 3-(7-butyl-2,6-dioxo-3-propylpurin-8-yl)propanoate (CID 7024303) is 3-(7-butyl-2,6-dioxo-3-propylpurin-8-yl)propanoate.
What is the SMILES notation for 3-(7-butyl-2,6-dioxo-3-propylpurin-8-yl)propanoate?
The canonical SMILES for 3-(7-butyl-2,6-dioxo-3-propylpurin-8-yl)propanoate is CCCCn1c(CCC(=O)[O-])nc2c1c(=O)[nH]c(=O)n2CCC.
What is the InChIKey of 3-(7-butyl-2,6-dioxo-3-propylpurin-8-yl)propanoate?
The InChIKey is AZSRKOPFSMYYEH-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H22N4O4/c1-3-5-9-18-10(6-7-11(20)21)16-13-12(18)14(22)17-15(23)19(13)8-4-2/h3-9H2,1-2H3,(H,20,21)(H,17,22,23)/p-1.
What are the key properties of 3-(7-butyl-2,6-dioxo-3-propylpurin-8-yl)propanoate?
3-(7-butyl-2,6-dioxo-3-propylpurin-8-yl)propanoate has a molecular weight of 321.36 g/mol, XLogP of -0.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-butyl-2,6-dioxo-3-propylpurin-8-yl)propanoate is sourced from PubChem (CID 7024303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).