(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3,4,5-triethoxybenzoate

C24H32N4O7 — CID 55393783

IUPAC(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3,4,5-triethoxybenzoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1cc(OCC)c(OCC)c(OCC)c1)n2C
InChIInChI=1S/C24H32N4O7/c1-6-10-11-28-21-19(22(29)26-24(28)31)27(5)18(25-21)14-35-23(30)15-12-16(32-7-2)20(34-9-4)17(13-15)33-8-3/h12-13H,6-11,14H2,1-5H3,(H,26,29,31)
InChIKeyDTJBVBBQKMUDKY-UHFFFAOYSA-N
MW488.54 g/mol
LogP2.78
Rot. Bonds12

About (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3,4,5-triethoxybenzoate

(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3,4,5-triethoxybenzoate (PubChem CID 55393783) has the molecular formula C24H32N4O7 and a molecular weight of 488.54 g/mol. Its IUPAC name is (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3,4,5-triethoxybenzoate.

Molecular Properties

Compound Name(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3,4,5-triethoxybenzoate
PubChem CID55393783
Molecular FormulaC24H32N4O7
Molecular Weight488.54 g/mol
Exact Mass488.23
IUPAC Name(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3,4,5-triethoxybenzoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1cc(OCC)c(OCC)c(OCC)c1)n2C
InChIInChI=1S/C24H32N4O7/c1-6-10-11-28-21-19(22(29)26-24(28)31)27(5)18(25-21)14-35-23(30)15-12-16(32-7-2)20(34-9-4)17(13-15)33-8-3/h12-13H,6-11,14H2,1-5H3,(H,26,29,31)
InChIKeyDTJBVBBQKMUDKY-UHFFFAOYSA-N
XLogP2.78
TPSA126.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3,4,5-triethoxybenzoate?
The IUPAC name of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3,4,5-triethoxybenzoate (CID 55393783) is (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3,4,5-triethoxybenzoate.
What is the SMILES notation for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3,4,5-triethoxybenzoate?
The canonical SMILES for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3,4,5-triethoxybenzoate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1cc(OCC)c(OCC)c(OCC)c1)n2C.
What is the InChIKey of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3,4,5-triethoxybenzoate?
The InChIKey is DTJBVBBQKMUDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O7/c1-6-10-11-28-21-19(22(29)26-24(28)31)27(5)18(25-21)14-35-23(30)15-12-16(32-7-2)20(34-9-4)17(13-15)33-8-3/h12-13H,6-11,14H2,1-5H3,(H,26,29,31).
What are the key properties of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3,4,5-triethoxybenzoate?
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3,4,5-triethoxybenzoate has a molecular weight of 488.54 g/mol, XLogP of 2.78, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3,4,5-triethoxybenzoate is sourced from PubChem (CID 55393783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).