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

C16H24N4O5 — CID 151846663

IUPACethyl 5-[7-(ethoxymethyl)-3-methyl-2,6-dioxopurin-1-yl]pentanoate
SMILESCCOCn1cnc2c1c(=O)n(CCCCC(=O)OCC)c(=O)n2C
InChIInChI=1S/C16H24N4O5/c1-4-24-11-19-10-17-14-13(19)15(22)20(16(23)18(14)3)9-7-6-8-12(21)25-5-2/h10H,4-9,11H2,1-3H3
InChIKeySHUILBPFZHPGFZ-UHFFFAOYSA-N
MW352.39 g/mol
LogP0.62
Rot. Bonds9

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

ethyl 5-[7-(ethoxymethyl)-3-methyl-2,6-dioxopurin-1-yl]pentanoate (PubChem CID 151846663) has the molecular formula C16H24N4O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is ethyl 5-[7-(ethoxymethyl)-3-methyl-2,6-dioxopurin-1-yl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[7-(ethoxymethyl)-3-methyl-2,6-dioxopurin-1-yl]pentanoate
PubChem CID151846663
Molecular FormulaC16H24N4O5
Molecular Weight352.39 g/mol
Exact Mass352.17
IUPAC Nameethyl 5-[7-(ethoxymethyl)-3-methyl-2,6-dioxopurin-1-yl]pentanoate
SMILESCCOCn1cnc2c1c(=O)n(CCCCC(=O)OCC)c(=O)n2C
InChIInChI=1S/C16H24N4O5/c1-4-24-11-19-10-17-14-13(19)15(22)20(16(23)18(14)3)9-7-6-8-12(21)25-5-2/h10H,4-9,11H2,1-3H3
InChIKeySHUILBPFZHPGFZ-UHFFFAOYSA-N
XLogP0.62
TPSA97.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoate
CID 10852312
azanium 4-[7-(ethoxymethyl)-3-methyl-2,6-dioxopurin-1-yl]butoxy-oxido-oxophosphanium
CID 67653410
ethyl 5-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)pentanoate
CID 155185476
3-methyl-1,7-bis(6-oxoheptyl)purine-2,6-dione
CID 10500610
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
(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl ethyl carbonate
CID 23455264
1-[4-[bis(1-phenylpropan-2-yloxy)phosphoryl]butyl]-7-(ethoxymethyl)-3-methylpurine-2,6-dione
CID 19689141
ethyl 2-ethyl-5-[7-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-1-yl]pentanoate
CID 130301277
4-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methoxy]-N,N-dimethylbutanamide
CID 23455270
diethyl 2-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]-2-undecylpropanedioate
CID 18975572
3,7-dimethyl-1-non-8-enylpurine-2,6-dione;ethoxyethane
CID 18694216
1-[(4R)-4-hydroxypentyl]-3-methyl-7-propylpurine-2,6-dione
CID 54078055

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[7-(ethoxymethyl)-3-methyl-2,6-dioxopurin-1-yl]pentanoate?
The IUPAC name of ethyl 5-[7-(ethoxymethyl)-3-methyl-2,6-dioxopurin-1-yl]pentanoate (CID 151846663) is ethyl 5-[7-(ethoxymethyl)-3-methyl-2,6-dioxopurin-1-yl]pentanoate.
What is the SMILES notation for ethyl 5-[7-(ethoxymethyl)-3-methyl-2,6-dioxopurin-1-yl]pentanoate?
The canonical SMILES for ethyl 5-[7-(ethoxymethyl)-3-methyl-2,6-dioxopurin-1-yl]pentanoate is CCOCn1cnc2c1c(=O)n(CCCCC(=O)OCC)c(=O)n2C.
What is the InChIKey of ethyl 5-[7-(ethoxymethyl)-3-methyl-2,6-dioxopurin-1-yl]pentanoate?
The InChIKey is SHUILBPFZHPGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O5/c1-4-24-11-19-10-17-14-13(19)15(22)20(16(23)18(14)3)9-7-6-8-12(21)25-5-2/h10H,4-9,11H2,1-3H3.
What are the key properties of ethyl 5-[7-(ethoxymethyl)-3-methyl-2,6-dioxopurin-1-yl]pentanoate?
ethyl 5-[7-(ethoxymethyl)-3-methyl-2,6-dioxopurin-1-yl]pentanoate has a molecular weight of 352.39 g/mol, XLogP of 0.62, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[7-(ethoxymethyl)-3-methyl-2,6-dioxopurin-1-yl]pentanoate is sourced from PubChem (CID 151846663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).