(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2,4-difluorobenzoate

C20H22F2N4O4 — CID 4792928

IUPAC(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2,4-difluorobenzoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1ccc(F)cc1F)n2CCC
InChIInChI=1S/C20H22F2N4O4/c1-3-5-9-26-17-16(18(27)24-20(26)29)25(8-4-2)15(23-17)11-30-19(28)13-7-6-12(21)10-14(13)22/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,24,27,29)
InChIKeyTXFBITGEEFPHKF-UHFFFAOYSA-N
MW420.42 g/mol
LogP2.73
Rot. Bonds8

About (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2,4-difluorobenzoate

(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2,4-difluorobenzoate (PubChem CID 4792928) has the molecular formula C20H22F2N4O4 and a molecular weight of 420.42 g/mol. Its IUPAC name is (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2,4-difluorobenzoate.

Molecular Properties

Compound Name(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2,4-difluorobenzoate
PubChem CID4792928
Molecular FormulaC20H22F2N4O4
Molecular Weight420.42 g/mol
Exact Mass420.16
IUPAC Name(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2,4-difluorobenzoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1ccc(F)cc1F)n2CCC
InChIInChI=1S/C20H22F2N4O4/c1-3-5-9-26-17-16(18(27)24-20(26)29)25(8-4-2)15(23-17)11-30-19(28)13-7-6-12(21)10-14(13)22/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,24,27,29)
InChIKeyTXFBITGEEFPHKF-UHFFFAOYSA-N
XLogP2.73
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2,4-difluorobenzoate?
The IUPAC name of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2,4-difluorobenzoate (CID 4792928) is (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2,4-difluorobenzoate.
What is the SMILES notation for (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2,4-difluorobenzoate?
The canonical SMILES for (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2,4-difluorobenzoate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1ccc(F)cc1F)n2CCC.
What is the InChIKey of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2,4-difluorobenzoate?
The InChIKey is TXFBITGEEFPHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O4/c1-3-5-9-26-17-16(18(27)24-20(26)29)25(8-4-2)15(23-17)11-30-19(28)13-7-6-12(21)10-14(13)22/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,24,27,29).
What are the key properties of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2,4-difluorobenzoate?
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2,4-difluorobenzoate has a molecular weight of 420.42 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2,4-difluorobenzoate is sourced from PubChem (CID 4792928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).