2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide

C23H29N5O5S — CID 3578808

IUPAC2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCC(C)CCn1cnc2c1c(=O)n(CC(=O)NC1CCS(=O)(=O)C1)c(=O)n2Cc1ccccc1
InChIInChI=1S/C23H29N5O5S/c1-16(2)8-10-26-15-24-21-20(26)22(30)28(13-19(29)25-18-9-11-34(32,33)14-18)23(31)27(21)12-17-6-4-3-5-7-17/h3-7,15-16,18H,8-14H2,1-2H3,(H,25,29)
InChIKeyJRXMIWPBRPTKSF-UHFFFAOYSA-N
MW487.58 g/mol
LogP0.76
Rot. Bonds8

About 2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide

2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 3578808) has the molecular formula C23H29N5O5S and a molecular weight of 487.58 g/mol. Its IUPAC name is 2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID3578808
Molecular FormulaC23H29N5O5S
Molecular Weight487.58 g/mol
Exact Mass487.19
IUPAC Name2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCC(C)CCn1cnc2c1c(=O)n(CC(=O)NC1CCS(=O)(=O)C1)c(=O)n2Cc1ccccc1
InChIInChI=1S/C23H29N5O5S/c1-16(2)8-10-26-15-24-21-20(26)22(30)28(13-19(29)25-18-9-11-34(32,33)14-18)23(31)27(21)12-17-6-4-3-5-7-17/h3-7,15-16,18H,8-14H2,1-2H3,(H,25,29)
InChIKeyJRXMIWPBRPTKSF-UHFFFAOYSA-N
XLogP0.76
TPSA125.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide with MolForge

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Related Compounds

3-benzyl-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-7-(3-methylbutyl)purine-2,6-dione
CID 3918955
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-naphthalen-1-ylacetamide
CID 4519645
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 5030995
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide
CID 4001827
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(4-methylcyclohexyl)acetamide
CID 24514647
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-methyl-N-phenylacetamide
CID 5132337
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide
CID 3875371
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-(5-chloro-2-methylphenyl)acetamide
CID 4990626
N-[(2R,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetamide
CID 124831830
2-(3-benzyl-7-butyl-2,6-dioxopurin-1-yl)-N-[(2S)-pentan-2-yl]acetamide
CID 7420773
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(cyclopropylmethyl)acetamide
CID 24667191
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(propan-2-ylcarbamoyl)acetamide
CID 3974350

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide (CID 3578808) is 2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide is CC(C)CCn1cnc2c1c(=O)n(CC(=O)NC1CCS(=O)(=O)C1)c(=O)n2Cc1ccccc1.
What is the InChIKey of 2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is JRXMIWPBRPTKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O5S/c1-16(2)8-10-26-15-24-21-20(26)22(30)28(13-19(29)25-18-9-11-34(32,33)14-18)23(31)27(21)12-17-6-4-3-5-7-17/h3-7,15-16,18H,8-14H2,1-2H3,(H,25,29).
What are the key properties of 2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide?
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 487.58 g/mol, XLogP of 0.76, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 3578808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).