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

C14H20N4O4 — CID 10852312

IUPACethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoate
SMILESCCOC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C14H20N4O4/c1-4-22-10(19)7-5-6-8-18-13(20)11-12(15-9-16(11)2)17(3)14(18)21/h9H,4-8H2,1-3H3
InChIKeyJYPKBIVPQQYTHP-UHFFFAOYSA-N
MW308.34 g/mol
LogP0.17
Rot. Bonds6

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

ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoate (PubChem CID 10852312) has the molecular formula C14H20N4O4 and a molecular weight of 308.34 g/mol. Its IUPAC name is ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoate.

Molecular Properties

Compound Nameethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoate
PubChem CID10852312
Molecular FormulaC14H20N4O4
Molecular Weight308.34 g/mol
Exact Mass308.15
IUPAC Nameethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoate
SMILESCCOC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C14H20N4O4/c1-4-22-10(19)7-5-6-8-18-13(20)11-12(15-9-16(11)2)17(3)14(18)21/h9H,4-8H2,1-3H3
InChIKeyJYPKBIVPQQYTHP-UHFFFAOYSA-N
XLogP0.17
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[7-(ethoxymethyl)-3-methyl-2,6-dioxopurin-1-yl]pentanoate
CID 151846663
ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)heptanoate
CID 175033315
1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
CID 23313665
diethyl 2-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]-2-undecylpropanedioate
CID 18975572
1-[(16E)-16-hydroxyiminoheptadecyl]-3,7-dimethylpurine-2,6-dione
CID 58753385
1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604420
1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-5-methyl-7-oxoundec-5-enyl]-3,7-dimethylpurine-2,6-dione
CID 91989751
1-[3-[3-(2-aminoethyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604418
3-bromopropyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate
CID 168957622
3,7-dimethyl-1-non-8-enylpurine-2,6-dione;ethoxyethane
CID 18694216
3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-(3,5-dimethylphenoxy)acetate
CID 8911675
(Z)-but-2-enedioic acid;1-hexyl-3,7-dimethylpurine-2,6-dione
CID 175477848

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoate?
The IUPAC name of ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoate (CID 10852312) is ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoate.
What is the SMILES notation for ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoate?
The canonical SMILES for ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoate is CCOC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O.
What is the InChIKey of ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoate?
The InChIKey is JYPKBIVPQQYTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O4/c1-4-22-10(19)7-5-6-8-18-13(20)11-12(15-9-16(11)2)17(3)14(18)21/h9H,4-8H2,1-3H3.
What are the key properties of ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoate?
ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoate has a molecular weight of 308.34 g/mol, XLogP of 0.17, 6 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)pentanoate is sourced from PubChem (CID 10852312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).