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

C20H23ClN4O6 — CID 55400627

IUPAC(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-chloro-4,5-dimethoxybenzoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1cc(Cl)c(OC)c(OC)c1)n2C
InChIInChI=1S/C20H23ClN4O6/c1-5-6-7-25-17-15(18(26)23-20(25)28)24(2)14(22-17)10-31-19(27)11-8-12(21)16(30-4)13(9-11)29-3/h8-9H,5-7,10H2,1-4H3,(H,23,26,28)
InChIKeyCVYUWQOGAICCOF-UHFFFAOYSA-N
MW450.88 g/mol
LogP2.25
Rot. Bonds8

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

(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-chloro-4,5-dimethoxybenzoate (PubChem CID 55400627) has the molecular formula C20H23ClN4O6 and a molecular weight of 450.88 g/mol. Its IUPAC name is (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-chloro-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-chloro-4,5-dimethoxybenzoate
PubChem CID55400627
Molecular FormulaC20H23ClN4O6
Molecular Weight450.88 g/mol
Exact Mass450.13
IUPAC Name(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-chloro-4,5-dimethoxybenzoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1cc(Cl)c(OC)c(OC)c1)n2C
InChIInChI=1S/C20H23ClN4O6/c1-5-6-7-25-17-15(18(26)23-20(25)28)24(2)14(22-17)10-31-19(27)11-8-12(21)16(30-4)13(9-11)29-3/h8-9H,5-7,10H2,1-4H3,(H,23,26,28)
InChIKeyCVYUWQOGAICCOF-UHFFFAOYSA-N
XLogP2.25
TPSA117.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.88
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-chloro-4,5-dimethoxybenzoate?
The IUPAC name of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-chloro-4,5-dimethoxybenzoate (CID 55400627) is (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-chloro-4,5-dimethoxybenzoate.
What is the SMILES notation for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-chloro-4,5-dimethoxybenzoate?
The canonical SMILES for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-chloro-4,5-dimethoxybenzoate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1cc(Cl)c(OC)c(OC)c1)n2C.
What is the InChIKey of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-chloro-4,5-dimethoxybenzoate?
The InChIKey is CVYUWQOGAICCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O6/c1-5-6-7-25-17-15(18(26)23-20(25)28)24(2)14(22-17)10-31-19(27)11-8-12(21)16(30-4)13(9-11)29-3/h8-9H,5-7,10H2,1-4H3,(H,23,26,28).
What are the key properties of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-chloro-4,5-dimethoxybenzoate?
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-chloro-4,5-dimethoxybenzoate has a molecular weight of 450.88 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-chloro-4,5-dimethoxybenzoate is sourced from PubChem (CID 55400627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).