(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl butanoate

C16H24N4O4 — CID 7503949

IUPAC(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl butanoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)CCC)n2CC
InChIInChI=1S/C16H24N4O4/c1-4-7-9-20-14-13(15(22)18-16(20)23)19(6-3)11(17-14)10-24-12(21)8-5-2/h4-10H2,1-3H3,(H,18,22,23)
InChIKeyZCNXENAGIKBPAZ-UHFFFAOYSA-N
MW336.39 g/mol
LogP1.55
Rot. Bonds8

About (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl butanoate

(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl butanoate (PubChem CID 7503949) has the molecular formula C16H24N4O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl butanoate.

Molecular Properties

Compound Name(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl butanoate
PubChem CID7503949
Molecular FormulaC16H24N4O4
Molecular Weight336.39 g/mol
Exact Mass336.18
IUPAC Name(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl butanoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)CCC)n2CC
InChIInChI=1S/C16H24N4O4/c1-4-7-9-20-14-13(15(22)18-16(20)23)19(6-3)11(17-14)10-24-12(21)8-5-2/h4-10H2,1-3H3,(H,18,22,23)
InChIKeyZCNXENAGIKBPAZ-UHFFFAOYSA-N
XLogP1.55
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-(4-methylphenoxy)butanoate
CID 46605878
(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-methylbenzoate
CID 18776681
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 55471308
2-O-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 55393865
benzyl 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoate
CID 41350760
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-methylthiophene-2-carboxylate
CID 7503940
(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 4-propan-2-yloxybenzoate
CID 46606539
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 46606135
(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 butanoate?
The IUPAC name of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl butanoate (CID 7503949) is (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl butanoate.
What is the SMILES notation for (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl butanoate?
The canonical SMILES for (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl butanoate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)CCC)n2CC.
What is the InChIKey of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl butanoate?
The InChIKey is ZCNXENAGIKBPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O4/c1-4-7-9-20-14-13(15(22)18-16(20)23)19(6-3)11(17-14)10-24-12(21)8-5-2/h4-10H2,1-3H3,(H,18,22,23).
What are the key properties of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl butanoate?
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl butanoate has a molecular weight of 336.39 g/mol, XLogP of 1.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl butanoate is sourced from PubChem (CID 7503949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).