(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate

C23H27N5O5 — CID 55666436

IUPAC(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)C1CC(c3ccccc3)=NO1)n2CCC
InChIInChI=1S/C23H27N5O5/c1-3-5-12-28-20-19(21(29)25-23(28)31)27(11-4-2)18(24-20)14-32-22(30)17-13-16(26-33-17)15-9-7-6-8-10-15/h6-10,17H,3-5,11-14H2,1-2H3,(H,25,29,31)
InChIKeyQYHMHMGIUCXHPT-UHFFFAOYSA-N
MW453.50 g/mol
LogP2.33
Rot. Bonds9

About (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate

(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 55666436) has the molecular formula C23H27N5O5 and a molecular weight of 453.50 g/mol. Its IUPAC name is (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID55666436
Molecular FormulaC23H27N5O5
Molecular Weight453.50 g/mol
Exact Mass453.20
IUPAC Name(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)C1CC(c3ccccc3)=NO1)n2CCC
InChIInChI=1S/C23H27N5O5/c1-3-5-12-28-20-19(21(29)25-23(28)31)27(11-4-2)18(24-20)14-32-22(30)17-13-16(26-33-17)15-9-7-6-8-10-15/h6-10,17H,3-5,11-14H2,1-2H3,(H,25,29,31)
InChIKeyQYHMHMGIUCXHPT-UHFFFAOYSA-N
XLogP2.33
TPSA120.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate (CID 55666436) is (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)C1CC(c3ccccc3)=NO1)n2CCC.
What is the InChIKey of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is QYHMHMGIUCXHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5/c1-3-5-12-28-20-19(21(29)25-23(28)31)27(11-4-2)18(24-20)14-32-22(30)17-13-16(26-33-17)15-9-7-6-8-10-15/h6-10,17H,3-5,11-14H2,1-2H3,(H,25,29,31).
What are the key properties of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate?
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 453.50 g/mol, XLogP of 2.33, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 55666436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).