2-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)ethyl N-benzylcarbamate

C20H24ClN5O4 — CID 59405128

IUPAC2-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)ethyl N-benzylcarbamate
SMILESCCCCCn1c(=O)n(CCOC(=O)NCc2ccccc2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C20H24ClN5O4/c1-2-3-7-10-25-16-15(23-18(21)24-16)17(27)26(20(25)29)11-12-30-19(28)22-13-14-8-5-4-6-9-14/h4-6,8-9H,2-3,7,10-13H2,1H3,(H,22,28)(H,23,24)
InChIKeyXSKCAQLKKNRYLV-UHFFFAOYSA-N
MW433.90 g/mol
LogP2.66
Rot. Bonds9

About 2-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)ethyl N-benzylcarbamate

2-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)ethyl N-benzylcarbamate (PubChem CID 59405128) has the molecular formula C20H24ClN5O4 and a molecular weight of 433.90 g/mol. Its IUPAC name is 2-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)ethyl N-benzylcarbamate.

Molecular Properties

Compound Name2-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)ethyl N-benzylcarbamate
PubChem CID59405128
Molecular FormulaC20H24ClN5O4
Molecular Weight433.90 g/mol
Exact Mass433.15
IUPAC Name2-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)ethyl N-benzylcarbamate
SMILESCCCCCn1c(=O)n(CCOC(=O)NCc2ccccc2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C20H24ClN5O4/c1-2-3-7-10-25-16-15(23-18(21)24-16)17(27)26(20(25)29)11-12-30-19(28)22-13-14-8-5-4-6-9-14/h4-6,8-9H,2-3,7,10-13H2,1H3,(H,22,28)(H,23,24)
InChIKeyXSKCAQLKKNRYLV-UHFFFAOYSA-N
XLogP2.66
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.90
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl N-[(4-methylphenyl)methyl]carbamate
CID 59405278
benzyl 5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)pentanoate
CID 59405405
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
1-[3-(1-benzylpyrazol-4-yl)propyl]-8-chloro-3-pentyl-7H-purine-2,6-dione
CID 59395887
N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]-4-phenylbenzamide
CID 59405193
5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide
CID 59405108
8-chloro-1-[4-[4-(methylamino)phenyl]butyl]-3-pentyl-7H-purine-2,6-dione
CID 143405389
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
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 2-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)ethyl N-benzylcarbamate?
The IUPAC name of 2-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)ethyl N-benzylcarbamate (CID 59405128) is 2-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)ethyl N-benzylcarbamate.
What is the SMILES notation for 2-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)ethyl N-benzylcarbamate?
The canonical SMILES for 2-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)ethyl N-benzylcarbamate is CCCCCn1c(=O)n(CCOC(=O)NCc2ccccc2)c(=O)c2[nH]c(Cl)nc21.
What is the InChIKey of 2-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)ethyl N-benzylcarbamate?
The InChIKey is XSKCAQLKKNRYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O4/c1-2-3-7-10-25-16-15(23-18(21)24-16)17(27)26(20(25)29)11-12-30-19(28)22-13-14-8-5-4-6-9-14/h4-6,8-9H,2-3,7,10-13H2,1H3,(H,22,28)(H,23,24).
What are the key properties of 2-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)ethyl N-benzylcarbamate?
2-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)ethyl N-benzylcarbamate has a molecular weight of 433.90 g/mol, XLogP of 2.66, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)ethyl N-benzylcarbamate is sourced from PubChem (CID 59405128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).