2-[1,3-dimethyl-2,6-dioxo-7-(1-phenylethyl)purin-8-yl]sulfanyl-2-ethylbutanoic acid

C21H26N4O4S — CID 129111120

IUPAC2-[1,3-dimethyl-2,6-dioxo-7-(1-phenylethyl)purin-8-yl]sulfanyl-2-ethylbutanoic acid
SMILESCCC(CC)(Sc1nc2c(c(=O)n(C)c(=O)n2C)n1C(C)c1ccccc1)C(=O)O
InChIInChI=1S/C21H26N4O4S/c1-6-21(7-2,18(27)28)30-19-22-16-15(17(26)24(5)20(29)23(16)4)25(19)13(3)14-11-9-8-10-12-14/h8-13H,6-7H2,1-5H3,(H,27,28)
InChIKeySFEUXSDWJCFFGC-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.78
Rot. Bonds7

About 2-[1,3-dimethyl-2,6-dioxo-7-(1-phenylethyl)purin-8-yl]sulfanyl-2-ethylbutanoic acid

2-[1,3-dimethyl-2,6-dioxo-7-(1-phenylethyl)purin-8-yl]sulfanyl-2-ethylbutanoic acid (PubChem CID 129111120) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is 2-[1,3-dimethyl-2,6-dioxo-7-(1-phenylethyl)purin-8-yl]sulfanyl-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[1,3-dimethyl-2,6-dioxo-7-(1-phenylethyl)purin-8-yl]sulfanyl-2-ethylbutanoic acid
PubChem CID129111120
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Name2-[1,3-dimethyl-2,6-dioxo-7-(1-phenylethyl)purin-8-yl]sulfanyl-2-ethylbutanoic acid
SMILESCCC(CC)(Sc1nc2c(c(=O)n(C)c(=O)n2C)n1C(C)c1ccccc1)C(=O)O
InChIInChI=1S/C21H26N4O4S/c1-6-21(7-2,18(27)28)30-19-22-16-15(17(26)24(5)20(29)23(16)4)25(19)13(3)14-11-9-8-10-12-14/h8-13H,6-7H2,1-5H3,(H,27,28)
InChIKeySFEUXSDWJCFFGC-UHFFFAOYSA-N
XLogP2.78
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[1,3-dimethyl-2,6-dioxo-7-(1-phenylethyl)purin-8-yl]sulfanyl-2-ethylbutanoic acid with MolForge

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Related Compounds

N-phenyl-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 5308165
7-benzyl-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 979250
8-ethylsulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione
CID 5021808
8-benzylsulfanyl-1,3-dimethyl-7-pentylpurine-2,6-dione
CID 3672300
2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 978604
7-[(2-chlorophenyl)methyl]-8-(2-hydroxypropylsulfanyl)-1,3-dimethylpurine-2,6-dione
CID 3775112
ethyl (2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-phenylacetate
CID 40661292
7-benzyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 628923
4,7,8-trimethyl-6-(1-phenylethyl)-2-propylpurino[7,8-a]imidazole-1,3-dione
CID 16614361
2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 567556
1,3,7-trimethyl-8-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylmethylsulfanyl]purine-2,6-dione
CID 3573251
benzyl 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 983101

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dimethyl-2,6-dioxo-7-(1-phenylethyl)purin-8-yl]sulfanyl-2-ethylbutanoic acid?
The IUPAC name of 2-[1,3-dimethyl-2,6-dioxo-7-(1-phenylethyl)purin-8-yl]sulfanyl-2-ethylbutanoic acid (CID 129111120) is 2-[1,3-dimethyl-2,6-dioxo-7-(1-phenylethyl)purin-8-yl]sulfanyl-2-ethylbutanoic acid.
What is the SMILES notation for 2-[1,3-dimethyl-2,6-dioxo-7-(1-phenylethyl)purin-8-yl]sulfanyl-2-ethylbutanoic acid?
The canonical SMILES for 2-[1,3-dimethyl-2,6-dioxo-7-(1-phenylethyl)purin-8-yl]sulfanyl-2-ethylbutanoic acid is CCC(CC)(Sc1nc2c(c(=O)n(C)c(=O)n2C)n1C(C)c1ccccc1)C(=O)O.
What is the InChIKey of 2-[1,3-dimethyl-2,6-dioxo-7-(1-phenylethyl)purin-8-yl]sulfanyl-2-ethylbutanoic acid?
The InChIKey is SFEUXSDWJCFFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-6-21(7-2,18(27)28)30-19-22-16-15(17(26)24(5)20(29)23(16)4)25(19)13(3)14-11-9-8-10-12-14/h8-13H,6-7H2,1-5H3,(H,27,28).
What are the key properties of 2-[1,3-dimethyl-2,6-dioxo-7-(1-phenylethyl)purin-8-yl]sulfanyl-2-ethylbutanoic acid?
2-[1,3-dimethyl-2,6-dioxo-7-(1-phenylethyl)purin-8-yl]sulfanyl-2-ethylbutanoic acid has a molecular weight of 430.53 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-dimethyl-2,6-dioxo-7-(1-phenylethyl)purin-8-yl]sulfanyl-2-ethylbutanoic acid is sourced from PubChem (CID 129111120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).