ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)heptanoate

C16H24N4O4 — CID 175033315

IUPACethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)heptanoate
SMILESCCOC(=O)CCCC(CC)n1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C16H24N4O4/c1-5-11(8-7-9-12(21)24-6-2)20-15(22)13-14(17-10-18(13)3)19(4)16(20)23/h10-11H,5-9H2,1-4H3
InChIKeyBOMYTJCLQMKWMN-UHFFFAOYSA-N
MW336.39 g/mol
LogP1.12
Rot. Bonds7

About ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)heptanoate

ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)heptanoate (PubChem CID 175033315) has the molecular formula C16H24N4O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)heptanoate.

Molecular Properties

Compound Nameethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)heptanoate
PubChem CID175033315
Molecular FormulaC16H24N4O4
Molecular Weight336.39 g/mol
Exact Mass336.18
IUPAC Nameethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)heptanoate
SMILESCCOC(=O)CCCC(CC)n1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C16H24N4O4/c1-5-11(8-7-9-12(21)24-6-2)20-15(22)13-14(17-10-18(13)3)19(4)16(20)23/h10-11H,5-9H2,1-4H3
InChIKeyBOMYTJCLQMKWMN-UHFFFAOYSA-N
XLogP1.12
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoate
CID 10852312
ethyl 5-[7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2,6-dioxopurin-1-yl]heptanoate
CID 175326277
1-[(1S)-1-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione
CID 70232671
1-(1-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione
CID 21187322
ethyl 5-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)pentanoate
CID 155185476
3,7-dimethyl-1-(1-octoxyundecyl)purine-2,6-dione
CID 67779862
ethyl 5-[7-(ethoxymethyl)-3-methyl-2,6-dioxopurin-1-yl]pentanoate
CID 151846663
tert-butyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]oxyacetate
CID 176652771
3,7-dimethyl-1-(5-methylheptyl)purine-2,6-dione
CID 130281460
3-bromopropyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate
CID 168957622
6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-amino-3-methylbutanoate
CID 10068289
diethyl 2-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]-2-undecylpropanedioate
CID 18975572

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)heptanoate?
The IUPAC name of ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)heptanoate (CID 175033315) is ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)heptanoate.
What is the SMILES notation for ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)heptanoate?
The canonical SMILES for ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)heptanoate is CCOC(=O)CCCC(CC)n1c(=O)c2c(ncn2C)n(C)c1=O.
What is the InChIKey of ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)heptanoate?
The InChIKey is BOMYTJCLQMKWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O4/c1-5-11(8-7-9-12(21)24-6-2)20-15(22)13-14(17-10-18(13)3)19(4)16(20)23/h10-11H,5-9H2,1-4H3.
What are the key properties of ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)heptanoate?
ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)heptanoate has a molecular weight of 336.39 g/mol, XLogP of 1.12, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)heptanoate is sourced from PubChem (CID 175033315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).