(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(1,3-benzodioxol-5-yl)propanoate

C22H26N4O6 — CID 55471308

IUPAC(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(1,3-benzodioxol-5-yl)propanoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)CCc1ccc3c(c1)OCO3)n2CC
InChIInChI=1S/C22H26N4O6/c1-3-5-10-26-20-19(21(28)24-22(26)29)25(4-2)17(23-20)12-30-18(27)9-7-14-6-8-15-16(11-14)32-13-31-15/h6,8,11H,3-5,7,9-10,12-13H2,1-2H3,(H,24,28,29)
InChIKeyMIIRQNNYSICPSD-UHFFFAOYSA-N
MW442.47 g/mol
LogP2.11
Rot. Bonds9

About (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(1,3-benzodioxol-5-yl)propanoate

(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(1,3-benzodioxol-5-yl)propanoate (PubChem CID 55471308) has the molecular formula C22H26N4O6 and a molecular weight of 442.47 g/mol. Its IUPAC name is (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(1,3-benzodioxol-5-yl)propanoate.

Molecular Properties

Compound Name(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(1,3-benzodioxol-5-yl)propanoate
PubChem CID55471308
Molecular FormulaC22H26N4O6
Molecular Weight442.47 g/mol
Exact Mass442.19
IUPAC Name(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(1,3-benzodioxol-5-yl)propanoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)CCc1ccc3c(c1)OCO3)n2CC
InChIInChI=1S/C22H26N4O6/c1-3-5-10-26-20-19(21(28)24-22(26)29)25(4-2)17(23-20)12-30-18(27)9-7-14-6-8-15-16(11-14)32-13-31-15/h6,8,11H,3-5,7,9-10,12-13H2,1-2H3,(H,24,28,29)
InChIKeyMIIRQNNYSICPSD-UHFFFAOYSA-N
XLogP2.11
TPSA117.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(1,3-benzodioxol-5-yl)propanoate with MolForge

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Related Compounds

(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl butanoate
CID 7503949
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(4-methylphenyl)acetate
CID 55402728
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-thiophen-2-ylacetate
CID 55397427
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-(4-methylphenoxy)butanoate
CID 46605878
8-[[4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-3-butyl-7-ethylpurine-2,6-dione
CID 45354625
benzyl 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoate
CID 41350760
methyl 5-[3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoyloxymethyl]furan-2-carboxylate
CID 30118347
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate
CID 55449200
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-methylthiophene-2-carboxylate
CID 7503940
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(3,4-dichlorophenyl)acetate
CID 55394010
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(dimethylamino)benzoate
CID 7506606
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-acetamido-3-(4-chlorophenyl)propanoate
CID 55402431

Frequently Asked Questions

What is the IUPAC name of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(1,3-benzodioxol-5-yl)propanoate?
The IUPAC name of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(1,3-benzodioxol-5-yl)propanoate (CID 55471308) is (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(1,3-benzodioxol-5-yl)propanoate.
What is the SMILES notation for (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(1,3-benzodioxol-5-yl)propanoate?
The canonical SMILES for (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(1,3-benzodioxol-5-yl)propanoate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)CCc1ccc3c(c1)OCO3)n2CC.
What is the InChIKey of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(1,3-benzodioxol-5-yl)propanoate?
The InChIKey is MIIRQNNYSICPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O6/c1-3-5-10-26-20-19(21(28)24-22(26)29)25(4-2)17(23-20)12-30-18(27)9-7-14-6-8-15-16(11-14)32-13-31-15/h6,8,11H,3-5,7,9-10,12-13H2,1-2H3,(H,24,28,29).
What are the key properties of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(1,3-benzodioxol-5-yl)propanoate?
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(1,3-benzodioxol-5-yl)propanoate has a molecular weight of 442.47 g/mol, XLogP of 2.11, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(1,3-benzodioxol-5-yl)propanoate is sourced from PubChem (CID 55471308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).