ethyl 2-ethyl-5-[7-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-1-yl]pentanoate

C17H26N4O5 — CID 130301277

IUPACethyl 2-ethyl-5-[7-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-1-yl]pentanoate
SMILESCCOC(=O)C(CC)CCCn1c(=O)c2c(ncn2CCO)n(C)c1=O
InChIInChI=1S/C17H26N4O5/c1-4-12(16(24)26-5-2)7-6-8-21-15(23)13-14(19(3)17(21)25)18-11-20(13)9-10-22/h11-12,22H,4-10H2,1-3H3
InChIKeyODTWBLBCIPUPKF-UHFFFAOYSA-N
MW366.42 g/mol
LogP0.26
Rot. Bonds9

About ethyl 2-ethyl-5-[7-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-1-yl]pentanoate

ethyl 2-ethyl-5-[7-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-1-yl]pentanoate (PubChem CID 130301277) has the molecular formula C17H26N4O5 and a molecular weight of 366.42 g/mol. Its IUPAC name is ethyl 2-ethyl-5-[7-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-1-yl]pentanoate.

Molecular Properties

Compound Nameethyl 2-ethyl-5-[7-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-1-yl]pentanoate
PubChem CID130301277
Molecular FormulaC17H26N4O5
Molecular Weight366.42 g/mol
Exact Mass366.19
IUPAC Nameethyl 2-ethyl-5-[7-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-1-yl]pentanoate
SMILESCCOC(=O)C(CC)CCCn1c(=O)c2c(ncn2CCO)n(C)c1=O
InChIInChI=1S/C17H26N4O5/c1-4-12(16(24)26-5-2)7-6-8-21-15(23)13-14(19(3)17(21)25)18-11-20(13)9-10-22/h11-12,22H,4-10H2,1-3H3
InChIKeyODTWBLBCIPUPKF-UHFFFAOYSA-N
XLogP0.26
TPSA108.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(4R)-4-hydroxypentyl]-3-methyl-7-propylpurine-2,6-dione
CID 54078055
ethyl 5-[7-(ethoxymethyl)-3-methyl-2,6-dioxopurin-1-yl]pentanoate
CID 151846663
1,3-dibutyl-7-(3-hydroxypropyl)purine-2,6-dione
CID 57299123
1-(2-aminobutyl)-7-ethyl-3-methylpurine-2,6-dione
CID 82466462
3-methyl-1,7-bis(6-oxoheptyl)purine-2,6-dione
CID 10500610
ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoate
CID 10852312
diethyl 2-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]-2-undecylpropanedioate
CID 18975572
7-(4-diethoxyphosphorylbutyl)-3-methyl-1-(3-methylbutyl)purine-2,6-dione
CID 22446280
1-butyl-7-(ethoxymethyl)-3-methylpurine-2,6-dione;7-(ethoxymethyl)-1-hexyl-3-methylpurine-2,6-dione;7-(ethoxymethyl)-1-(5-hydroxy-5-methylhexyl)-3-methylpurine-2,6-dione;7-(ethoxymethyl)-3-methyl-1-(5-methylhexyl)purine-2,6-dione;7-(ethoxymethyl)-3-methyl-1-pentylpurine-2,6-dione;7-(ethoxymethyl)-3-methyl-1-propylpurine-2,6-dione
CID 160957561
3,7-dimethyl-1-(5-methylheptyl)purine-2,6-dione
CID 130281460
7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione
CID 67820115
1-(9-hydroxydodecyl)-3,7-dimethylpurine-2,6-dione
CID 139678925

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-5-[7-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-1-yl]pentanoate?
The IUPAC name of ethyl 2-ethyl-5-[7-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-1-yl]pentanoate (CID 130301277) is ethyl 2-ethyl-5-[7-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-1-yl]pentanoate.
What is the SMILES notation for ethyl 2-ethyl-5-[7-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-1-yl]pentanoate?
The canonical SMILES for ethyl 2-ethyl-5-[7-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-1-yl]pentanoate is CCOC(=O)C(CC)CCCn1c(=O)c2c(ncn2CCO)n(C)c1=O.
What is the InChIKey of ethyl 2-ethyl-5-[7-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-1-yl]pentanoate?
The InChIKey is ODTWBLBCIPUPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O5/c1-4-12(16(24)26-5-2)7-6-8-21-15(23)13-14(19(3)17(21)25)18-11-20(13)9-10-22/h11-12,22H,4-10H2,1-3H3.
What are the key properties of ethyl 2-ethyl-5-[7-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-1-yl]pentanoate?
ethyl 2-ethyl-5-[7-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-1-yl]pentanoate has a molecular weight of 366.42 g/mol, XLogP of 0.26, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-5-[7-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-1-yl]pentanoate is sourced from PubChem (CID 130301277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).