benzyl 5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)pentanoate

C22H27ClN4O4 — CID 59405405

IUPACbenzyl 5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)pentanoate
SMILESCCCCCn1c(=O)n(CCCCC(=O)OCc2ccccc2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C22H27ClN4O4/c1-2-3-8-13-26-19-18(24-21(23)25-19)20(29)27(22(26)30)14-9-7-12-17(28)31-15-16-10-5-4-6-11-16/h4-6,10-11H,2-3,7-9,12-15H2,1H3,(H,24,25)
InChIKeyAFVJEYURYPUESO-UHFFFAOYSA-N
MW446.94 g/mol
LogP3.64
Rot. Bonds11

About benzyl 5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)pentanoate

benzyl 5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)pentanoate (PubChem CID 59405405) has the molecular formula C22H27ClN4O4 and a molecular weight of 446.94 g/mol. Its IUPAC name is benzyl 5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)pentanoate.

Molecular Properties

Compound Namebenzyl 5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)pentanoate
PubChem CID59405405
Molecular FormulaC22H27ClN4O4
Molecular Weight446.94 g/mol
Exact Mass446.17
IUPAC Namebenzyl 5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)pentanoate
SMILESCCCCCn1c(=O)n(CCCCC(=O)OCc2ccccc2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C22H27ClN4O4/c1-2-3-8-13-26-19-18(24-21(23)25-19)20(29)27(22(26)30)14-9-7-12-17(28)31-15-16-10-5-4-6-11-16/h4-6,10-11H,2-3,7-9,12-15H2,1H3,(H,24,25)
InChIKeyAFVJEYURYPUESO-UHFFFAOYSA-N
XLogP3.64
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)ethyl N-benzylcarbamate
CID 59405128
1-[3-(1-benzylpyrazol-4-yl)propyl]-8-chloro-3-pentyl-7H-purine-2,6-dione
CID 59395887
3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl N-(1-phenylcyclopropyl)carbamate
CID 59405495
2-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)ethylcarbamic acid
CID 68516999
N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]-4-phenylbenzamide
CID 59405193
2-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]benzo[f]benzotriazole-4,9-dione
CID 59405245
5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)pentanenitrile
CID 59395706
3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl N-[(4-methylphenyl)methyl]carbamate
CID 59405278
benzyl heptadecanoate
CID 522569
8-chloro-1-[4-[4-(methylamino)phenyl]butyl]-3-pentyl-7H-purine-2,6-dione
CID 143405389
8-chloro-3-pentyl-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-7H-purine-2,6-dione
CID 59395420
8-chloro-1-[3-(4-methylsulfonylphenyl)propyl]-3-pentyl-7H-purine-2,6-dione
CID 59405120

Frequently Asked Questions

What is the IUPAC name of benzyl 5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)pentanoate?
The IUPAC name of benzyl 5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)pentanoate (CID 59405405) is benzyl 5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)pentanoate.
What is the SMILES notation for benzyl 5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)pentanoate?
The canonical SMILES for benzyl 5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)pentanoate is CCCCCn1c(=O)n(CCCCC(=O)OCc2ccccc2)c(=O)c2[nH]c(Cl)nc21.
What is the InChIKey of benzyl 5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)pentanoate?
The InChIKey is AFVJEYURYPUESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O4/c1-2-3-8-13-26-19-18(24-21(23)25-19)20(29)27(22(26)30)14-9-7-12-17(28)31-15-16-10-5-4-6-11-16/h4-6,10-11H,2-3,7-9,12-15H2,1H3,(H,24,25).
What are the key properties of benzyl 5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)pentanoate?
benzyl 5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)pentanoate has a molecular weight of 446.94 g/mol, XLogP of 3.64, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)pentanoate is sourced from PubChem (CID 59405405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).