benzyl 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate

C23H22N4O4S — CID 983101

IUPACbenzyl 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
SMILESCn1c(=O)c2c(nc(SCC(=O)OCc3ccccc3)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C23H22N4O4S/c1-25-20-19(21(29)26(2)23(25)30)27(13-16-9-5-3-6-10-16)22(24-20)32-15-18(28)31-14-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3
InChIKeyJJLNJFANPYCUQJ-UHFFFAOYSA-N
MW450.52 g/mol
LogP2.32
Rot. Bonds7

About benzyl 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate

benzyl 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate (PubChem CID 983101) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is benzyl 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate.

Molecular Properties

Compound Namebenzyl 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
PubChem CID983101
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC Namebenzyl 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
SMILESCn1c(=O)c2c(nc(SCC(=O)OCc3ccccc3)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C23H22N4O4S/c1-25-20-19(21(29)26(2)23(25)30)27(13-16-9-5-3-6-10-16)22(24-20)32-15-18(28)31-14-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3
InChIKeyJJLNJFANPYCUQJ-UHFFFAOYSA-N
XLogP2.32
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

benzyl 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 651627
2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 978604
N-benzyl-2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 1173816
7-benzyl-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 979250
7-benzyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 628923
2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-cyclohexylacetamide
CID 1173813
methyl 2-[1,3-dimethyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]sulfanylacetate
CID 653315
7-benzyl-8-[(Z)-but-2-enyl]sulfanyl-1,3-dimethylpurine-2,6-dione
CID 92972238
benzyl 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 979446
1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-phenacylsulfanylpurine-2,6-dione
CID 988054
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-oxopropylsulfanyl)purine-2,6-dione
CID 1164048
2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 1373830

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate?
The IUPAC name of benzyl 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate (CID 983101) is benzyl 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate.
What is the SMILES notation for benzyl 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate?
The canonical SMILES for benzyl 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate is Cn1c(=O)c2c(nc(SCC(=O)OCc3ccccc3)n2Cc2ccccc2)n(C)c1=O.
What is the InChIKey of benzyl 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate?
The InChIKey is JJLNJFANPYCUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-25-20-19(21(29)26(2)23(25)30)27(13-16-9-5-3-6-10-16)22(24-20)32-15-18(28)31-14-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3.
What are the key properties of benzyl 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate?
benzyl 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate has a molecular weight of 450.52 g/mol, XLogP of 2.32, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate is sourced from PubChem (CID 983101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).