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

C16H17N5O3S — CID 978604

IUPAC2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
SMILESCn1c(=O)c2c(nc(SCC(N)=O)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C16H17N5O3S/c1-19-13-12(14(23)20(2)16(19)24)21(8-10-6-4-3-5-7-10)15(18-13)25-9-11(17)22/h3-7H,8-9H2,1-2H3,(H2,17,22)
InChIKeySGAUQUBCGDVYBE-UHFFFAOYSA-N
MW359.41 g/mol
LogP0.06
Rot. Bonds5

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

2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide (PubChem CID 978604) has the molecular formula C16H17N5O3S and a molecular weight of 359.41 g/mol. Its IUPAC name is 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide.

Molecular Properties

Compound Name2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
PubChem CID978604
Molecular FormulaC16H17N5O3S
Molecular Weight359.41 g/mol
Exact Mass359.11
IUPAC Name2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
SMILESCn1c(=O)c2c(nc(SCC(N)=O)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C16H17N5O3S/c1-19-13-12(14(23)20(2)16(19)24)21(8-10-6-4-3-5-7-10)15(18-13)25-9-11(17)22/h3-7H,8-9H2,1-2H3,(H2,17,22)
InChIKeySGAUQUBCGDVYBE-UHFFFAOYSA-N
XLogP0.06
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 983101
2-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide
CID 980539
N-benzyl-2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 1173816
2-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide
CID 1265638
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
7-benzyl-8-[(Z)-but-2-enyl]sulfanyl-1,3-dimethylpurine-2,6-dione
CID 92972238
2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-cyclohexylacetamide
CID 1173813
1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-phenacylsulfanylpurine-2,6-dione
CID 988054
2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 567556
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 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
The IUPAC name of 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide (CID 978604) is 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide.
What is the SMILES notation for 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
The canonical SMILES for 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide is Cn1c(=O)c2c(nc(SCC(N)=O)n2Cc2ccccc2)n(C)c1=O.
What is the InChIKey of 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
The InChIKey is SGAUQUBCGDVYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3S/c1-19-13-12(14(23)20(2)16(19)24)21(8-10-6-4-3-5-7-10)15(18-13)25-9-11(17)22/h3-7H,8-9H2,1-2H3,(H2,17,22).
What are the key properties of 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide has a molecular weight of 359.41 g/mol, XLogP of 0.06, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide is sourced from PubChem (CID 978604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).