diethyl 2-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)undecyl]-2-undecylpropanedioate

C36H62N4O6 — CID 67650435

IUPACdiethyl 2-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)undecyl]-2-undecylpropanedioate
SMILESCCCCCCCCCCCC(CCCCCCCCCCCc1nc2c(c(=O)[nH]c(=O)n2C)n1C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C36H62N4O6/c1-6-9-10-11-12-15-18-21-24-27-36(33(42)45-7-2,34(43)46-8-3)28-25-22-19-16-13-14-17-20-23-26-29-37-31-30(39(29)4)32(41)38-35(44)40(31)5/h6-28H2,1-5H3,(H,38,41,44)
InChIKeyNCGCQBIRYAMTJO-UHFFFAOYSA-N
MW646.91 g/mol
LogP7.44
Rot. Bonds26

About diethyl 2-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)undecyl]-2-undecylpropanedioate

diethyl 2-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)undecyl]-2-undecylpropanedioate (PubChem CID 67650435) has the molecular formula C36H62N4O6 and a molecular weight of 646.91 g/mol. Its IUPAC name is diethyl 2-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)undecyl]-2-undecylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)undecyl]-2-undecylpropanedioate
PubChem CID67650435
Molecular FormulaC36H62N4O6
Molecular Weight646.91 g/mol
Exact Mass646.47
IUPAC Namediethyl 2-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)undecyl]-2-undecylpropanedioate
SMILESCCCCCCCCCCCC(CCCCCCCCCCCc1nc2c(c(=O)[nH]c(=O)n2C)n1C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C36H62N4O6/c1-6-9-10-11-12-15-18-21-24-27-36(33(42)45-7-2,34(43)46-8-3)28-25-22-19-16-13-14-17-20-23-26-29-37-31-30(39(29)4)32(41)38-35(44)40(31)5/h6-28H2,1-5H3,(H,38,41,44)
InChIKeyNCGCQBIRYAMTJO-UHFFFAOYSA-N
XLogP7.44
TPSA125.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.91
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3,7-dimethyl-8-[(9Z,12Z)-octadeca-9,12-dienyl]purine-2,6-dione
CID 67735435
8-(8-hydroxyoctyl)-3,7-dimethylpurine-2,6-dione
CID 67735594
N-decyl-N-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-hydroxyundecyl]acetamide
CID 67650737
8-(6-hydroxyheptyl)-3,7-dimethylpurine-2,6-dione
CID 67735598
3,7-dimethyl-8-tridec-12-enylpurine-2,6-dione
CID 67735390
ethyl 2-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 3120051
diethyl 2-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]-2-undecylpropanedioate
CID 18975572
ethyl 2-(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)sulfanylacetate
CID 3097617
tetraethyl pentadecane-4,4,10,10-tetracarboxylate
CID 134314067
ethyl 4-[(7-butyl-3-methyl-2,6-dioxopurin-8-yl)methyl]piperazine-1-carboxylate
CID 3241068
N-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)undecyl]pyrrolidine-2-carboxamide
CID 67651316
butyl-[[7-[(2R)-1-ethoxy-1-oxobutan-2-yl]-3-methyl-2,6-dioxopurin-8-yl]methyl]-ethylazanium
CID 7137255

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)undecyl]-2-undecylpropanedioate?
The IUPAC name of diethyl 2-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)undecyl]-2-undecylpropanedioate (CID 67650435) is diethyl 2-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)undecyl]-2-undecylpropanedioate.
What is the SMILES notation for diethyl 2-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)undecyl]-2-undecylpropanedioate?
The canonical SMILES for diethyl 2-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)undecyl]-2-undecylpropanedioate is CCCCCCCCCCCC(CCCCCCCCCCCc1nc2c(c(=O)[nH]c(=O)n2C)n1C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)undecyl]-2-undecylpropanedioate?
The InChIKey is NCGCQBIRYAMTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H62N4O6/c1-6-9-10-11-12-15-18-21-24-27-36(33(42)45-7-2,34(43)46-8-3)28-25-22-19-16-13-14-17-20-23-26-29-37-31-30(39(29)4)32(41)38-35(44)40(31)5/h6-28H2,1-5H3,(H,38,41,44).
What are the key properties of diethyl 2-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)undecyl]-2-undecylpropanedioate?
diethyl 2-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)undecyl]-2-undecylpropanedioate has a molecular weight of 646.91 g/mol, XLogP of 7.44, 26 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)undecyl]-2-undecylpropanedioate is sourced from PubChem (CID 67650435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).