(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 4-oxocyclohexane-1-carboxylate

C20H28N4O5 — CID 75468132

IUPAC(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 4-oxocyclohexane-1-carboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)C1CCC(=O)CC1)n2CCC
InChIInChI=1S/C20H28N4O5/c1-3-5-11-24-17-16(18(26)22-20(24)28)23(10-4-2)15(21-17)12-29-19(27)13-6-8-14(25)9-7-13/h13H,3-12H2,1-2H3,(H,22,26,28)
InChIKeyYDJBRNPWUPQKPF-UHFFFAOYSA-N
MW404.47 g/mol
LogP1.90
Rot. Bonds8

About (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 4-oxocyclohexane-1-carboxylate

(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 4-oxocyclohexane-1-carboxylate (PubChem CID 75468132) has the molecular formula C20H28N4O5 and a molecular weight of 404.47 g/mol. Its IUPAC name is (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 4-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Name(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 4-oxocyclohexane-1-carboxylate
PubChem CID75468132
Molecular FormulaC20H28N4O5
Molecular Weight404.47 g/mol
Exact Mass404.21
IUPAC Name(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 4-oxocyclohexane-1-carboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)C1CCC(=O)CC1)n2CCC
InChIInChI=1S/C20H28N4O5/c1-3-5-11-24-17-16(18(26)22-20(24)28)23(10-4-2)15(21-17)12-29-19(27)13-6-8-14(25)9-7-13/h13H,3-12H2,1-2H3,(H,22,26,28)
InChIKeyYDJBRNPWUPQKPF-UHFFFAOYSA-N
XLogP1.90
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 4-oxocyclohexane-1-carboxylate?
The IUPAC name of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 4-oxocyclohexane-1-carboxylate (CID 75468132) is (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 4-oxocyclohexane-1-carboxylate.
What is the SMILES notation for (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 4-oxocyclohexane-1-carboxylate?
The canonical SMILES for (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 4-oxocyclohexane-1-carboxylate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)C1CCC(=O)CC1)n2CCC.
What is the InChIKey of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 4-oxocyclohexane-1-carboxylate?
The InChIKey is YDJBRNPWUPQKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O5/c1-3-5-11-24-17-16(18(26)22-20(24)28)23(10-4-2)15(21-17)12-29-19(27)13-6-8-14(25)9-7-13/h13H,3-12H2,1-2H3,(H,22,26,28).
What are the key properties of (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 4-oxocyclohexane-1-carboxylate?
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 4-oxocyclohexane-1-carboxylate has a molecular weight of 404.47 g/mol, XLogP of 1.90, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 4-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 75468132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).