[8-cyclopentyl-1-(2-hydroxypropyl)-2,6-dioxo-3-propylpurin-7-yl]methyl 2,2-dimethylpropanoate

C22H34N4O5 — CID 10694140

IUPAC[8-cyclopentyl-1-(2-hydroxypropyl)-2,6-dioxo-3-propylpurin-7-yl]methyl 2,2-dimethylpropanoate
SMILESCCCn1c(=O)n(CC(C)O)c(=O)c2c1nc(C1CCCC1)n2COC(=O)C(C)(C)C
InChIInChI=1S/C22H34N4O5/c1-6-11-24-18-16(19(28)25(21(24)30)12-14(2)27)26(13-31-20(29)22(3,4)5)17(23-18)15-9-7-8-10-15/h14-15,27H,6-13H2,1-5H3
InChIKeyBTUHQLWNQFVMPF-UHFFFAOYSA-N
MW434.54 g/mol
LogP2.35
Rot. Bonds7

About [8-cyclopentyl-1-(2-hydroxypropyl)-2,6-dioxo-3-propylpurin-7-yl]methyl 2,2-dimethylpropanoate

[8-cyclopentyl-1-(2-hydroxypropyl)-2,6-dioxo-3-propylpurin-7-yl]methyl 2,2-dimethylpropanoate (PubChem CID 10694140) has the molecular formula C22H34N4O5 and a molecular weight of 434.54 g/mol. Its IUPAC name is [8-cyclopentyl-1-(2-hydroxypropyl)-2,6-dioxo-3-propylpurin-7-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[8-cyclopentyl-1-(2-hydroxypropyl)-2,6-dioxo-3-propylpurin-7-yl]methyl 2,2-dimethylpropanoate
PubChem CID10694140
Molecular FormulaC22H34N4O5
Molecular Weight434.54 g/mol
Exact Mass434.25
IUPAC Name[8-cyclopentyl-1-(2-hydroxypropyl)-2,6-dioxo-3-propylpurin-7-yl]methyl 2,2-dimethylpropanoate
SMILESCCCn1c(=O)n(CC(C)O)c(=O)c2c1nc(C1CCCC1)n2COC(=O)C(C)(C)C
InChIInChI=1S/C22H34N4O5/c1-6-11-24-18-16(19(28)25(21(24)30)12-14(2)27)26(13-31-20(29)22(3,4)5)17(23-18)15-9-7-8-10-15/h14-15,27H,6-13H2,1-5H3
InChIKeyBTUHQLWNQFVMPF-UHFFFAOYSA-N
XLogP2.35
TPSA108.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [8-cyclopentyl-1-(2-hydroxypropyl)-2,6-dioxo-3-propylpurin-7-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

(8-cyclopentyl-2,6-dioxo-1-propyl-3H-purin-7-yl)methyl 2,2-dimethylpropanoate
CID 10523576
7-(3-aminopropyl)-8-cyclopropyl-1-methyl-3-propylpurine-2,6-dione
CID 82465892
3-benzyl-8-cyclopentyl-1-propyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
CID 10528812
8-(dicyclopropylmethyl)-7-ethyl-1,3-dipropylpurine-2,6-dione
CID 15667115
7-benzyl-8-cyclopentyl-3-[3-(4-hydroxyphenyl)propyl]-1-propylpurine-2,6-dione
CID 19699252
1-(2-aminoethyl)-8-cyclopropyl-7-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 82466419
1,7-dimethyl-8-piperidin-4-yl-3-propylpurine-2,6-dione
CID 82464598
2-cyclohexyl-5-propan-2-yl-3-propylimidazol-4-amine
CID 55048700
8-(dicyclopropylmethyl)-1,7-dimethyl-3-propylpurine-2,6-dione
CID 11723303
[1-[(5S)-5-acetyloxyhexyl]-3-(furan-2-ylmethyl)-8-methyl-2,6-dioxopurin-7-yl]methyl 2,2-dimethylpropanoate
CID 15481614
7-(2-aminoethyl)-8-cyclopropyl-3-(2-methoxyethyl)-1-methylpurine-2,6-dione
CID 82465978
8-cyclopentyl-7-methyl-1-propyl-3H-purine-2,6-dione
CID 10612506

Frequently Asked Questions

What is the IUPAC name of [8-cyclopentyl-1-(2-hydroxypropyl)-2,6-dioxo-3-propylpurin-7-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [8-cyclopentyl-1-(2-hydroxypropyl)-2,6-dioxo-3-propylpurin-7-yl]methyl 2,2-dimethylpropanoate (CID 10694140) is [8-cyclopentyl-1-(2-hydroxypropyl)-2,6-dioxo-3-propylpurin-7-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [8-cyclopentyl-1-(2-hydroxypropyl)-2,6-dioxo-3-propylpurin-7-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [8-cyclopentyl-1-(2-hydroxypropyl)-2,6-dioxo-3-propylpurin-7-yl]methyl 2,2-dimethylpropanoate is CCCn1c(=O)n(CC(C)O)c(=O)c2c1nc(C1CCCC1)n2COC(=O)C(C)(C)C.
What is the InChIKey of [8-cyclopentyl-1-(2-hydroxypropyl)-2,6-dioxo-3-propylpurin-7-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is BTUHQLWNQFVMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O5/c1-6-11-24-18-16(19(28)25(21(24)30)12-14(2)27)26(13-31-20(29)22(3,4)5)17(23-18)15-9-7-8-10-15/h14-15,27H,6-13H2,1-5H3.
What are the key properties of [8-cyclopentyl-1-(2-hydroxypropyl)-2,6-dioxo-3-propylpurin-7-yl]methyl 2,2-dimethylpropanoate?
[8-cyclopentyl-1-(2-hydroxypropyl)-2,6-dioxo-3-propylpurin-7-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 434.54 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [8-cyclopentyl-1-(2-hydroxypropyl)-2,6-dioxo-3-propylpurin-7-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10694140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).