3-butyl-7-ethyl-8-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanylmethyl]purine-2,6-dione

C21H25N5O5S2 — CID 130197926

IUPAC3-butyl-7-ethyl-8-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanylmethyl]purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nc3cc(S(=O)(=O)CC)ccc3o1)n2CC
InChIInChI=1S/C21H25N5O5S2/c1-4-7-10-26-18-17(19(27)24-20(26)28)25(5-2)16(23-18)12-32-21-22-14-11-13(33(29,30)6-3)8-9-15(14)31-21/h8-9,11H,4-7,10,12H2,1-3H3,(H,24,27,28)
InChIKeyJGCNRNKBGUEFOT-UHFFFAOYSA-N
MW491.60 g/mol
LogP2.93
Rot. Bonds9

About 3-butyl-7-ethyl-8-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanylmethyl]purine-2,6-dione

3-butyl-7-ethyl-8-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanylmethyl]purine-2,6-dione (PubChem CID 130197926) has the molecular formula C21H25N5O5S2 and a molecular weight of 491.60 g/mol. Its IUPAC name is 3-butyl-7-ethyl-8-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanylmethyl]purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-7-ethyl-8-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanylmethyl]purine-2,6-dione
PubChem CID130197926
Molecular FormulaC21H25N5O5S2
Molecular Weight491.60 g/mol
Exact Mass491.13
IUPAC Name3-butyl-7-ethyl-8-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanylmethyl]purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nc3cc(S(=O)(=O)CC)ccc3o1)n2CC
InChIInChI=1S/C21H25N5O5S2/c1-4-7-10-26-18-17(19(27)24-20(26)28)25(5-2)16(23-18)12-32-21-22-14-11-13(33(29,30)6-3)8-9-15(14)31-21/h8-9,11H,4-7,10,12H2,1-3H3,(H,24,27,28)
InChIKeyJGCNRNKBGUEFOT-UHFFFAOYSA-N
XLogP2.93
TPSA132.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-butyl-7-ethyl-8-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanylmethyl]purine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

7-ethyl-3-[(4-methylphenyl)methyl]-8-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanylmethyl]purine-2,6-dione
CID 130197913
methyl 2-[[7-ethyl-3-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]methylsulfanyl]-1,3-benzoxazole-5-carboxylate
CID 145344183
3-butyl-8-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-ethylpurine-2,6-dione
CID 46607759
3-butyl-7-ethyl-8-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]purine-2,6-dione
CID 55547298
3-butyl-7-ethyl-8-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione
CID 16607603
3-butyl-7-ethyl-8-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]purine-2,6-dione
CID 16565290
3-butyl-8-[(5,6-diphenyl-1,6-dihydro-1,2,4-triazin-3-yl)sulfanylmethyl]-7-ethylpurine-2,6-dione
CID 166695479
3-butyl-7-ethyl-8-[[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylmethyl]purine-2,6-dione
CID 16565288
3-benzyl-7-butyl-8-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]purine-2,6-dione
CID 24557791
3-butyl-8-[(2,5-dimethylanilino)methyl]-7-ethylpurine-2,6-dione
CID 51224438
3-(7-butyl-2,6-dioxo-3-propylpurin-8-yl)propanoate
CID 7024303
3-butyl-7-ethyl-8-[(2-fluorophenoxy)methyl]purine-2,6-dione
CID 51214746

Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-ethyl-8-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanylmethyl]purine-2,6-dione?
The IUPAC name of 3-butyl-7-ethyl-8-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanylmethyl]purine-2,6-dione (CID 130197926) is 3-butyl-7-ethyl-8-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanylmethyl]purine-2,6-dione.
What is the SMILES notation for 3-butyl-7-ethyl-8-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanylmethyl]purine-2,6-dione?
The canonical SMILES for 3-butyl-7-ethyl-8-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanylmethyl]purine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nc3cc(S(=O)(=O)CC)ccc3o1)n2CC.
What is the InChIKey of 3-butyl-7-ethyl-8-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanylmethyl]purine-2,6-dione?
The InChIKey is JGCNRNKBGUEFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5S2/c1-4-7-10-26-18-17(19(27)24-20(26)28)25(5-2)16(23-18)12-32-21-22-14-11-13(33(29,30)6-3)8-9-15(14)31-21/h8-9,11H,4-7,10,12H2,1-3H3,(H,24,27,28).
What are the key properties of 3-butyl-7-ethyl-8-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanylmethyl]purine-2,6-dione?
3-butyl-7-ethyl-8-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanylmethyl]purine-2,6-dione has a molecular weight of 491.60 g/mol, XLogP of 2.93, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-ethyl-8-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanylmethyl]purine-2,6-dione is sourced from PubChem (CID 130197926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).