7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-(dimethylamino)-3-methylpurine-2,6-dione

C17H18N6O3S — CID 5221239

IUPAC7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-(dimethylamino)-3-methylpurine-2,6-dione
SMILESCN(C)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCSc1nc2ccccc2o1
InChIInChI=1S/C17H18N6O3S/c1-21(2)15-19-13-12(14(24)20-16(25)22(13)3)23(15)8-9-27-17-18-10-6-4-5-7-11(10)26-17/h4-7H,8-9H2,1-3H3,(H,20,24,25)
InChIKeySGLZOZGCLYIVPJ-UHFFFAOYSA-N
MW386.44 g/mol
LogP1.42
Rot. Bonds5

About 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-(dimethylamino)-3-methylpurine-2,6-dione

7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-(dimethylamino)-3-methylpurine-2,6-dione (PubChem CID 5221239) has the molecular formula C17H18N6O3S and a molecular weight of 386.44 g/mol. Its IUPAC name is 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-(dimethylamino)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-(dimethylamino)-3-methylpurine-2,6-dione
PubChem CID5221239
Molecular FormulaC17H18N6O3S
Molecular Weight386.44 g/mol
Exact Mass386.12
IUPAC Name7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-(dimethylamino)-3-methylpurine-2,6-dione
SMILESCN(C)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCSc1nc2ccccc2o1
InChIInChI=1S/C17H18N6O3S/c1-21(2)15-19-13-12(14(24)20-16(25)22(13)3)23(15)8-9-27-17-18-10-6-4-5-7-11(10)26-17/h4-7H,8-9H2,1-3H3,(H,20,24,25)
InChIKeySGLZOZGCLYIVPJ-UHFFFAOYSA-N
XLogP1.42
TPSA101.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-(dimethylamino)-3-methylpurine-2,6-dione with MolForge

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Related Compounds

7-(2-Benzoxazol-2-ylthioethyl)-8-bromo-3-methyl-1,3,7-trihydropurine-2,6-dione
CID 662941
N-[4-(acetylamino)-1,2,5-oxadiazol-3-yl]-2-(1,3-benzoxazol-2-ylthio)acetamide
CID 712224
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4,6-dimethoxypyrimidin-2-yl)acetamide
CID 713070
2-((Imidazo[1,2-a]pyridin-2-ylmethyl)thio)benzo[d]oxazole
CID 716574
[(2S,4S)-4-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 66559301
US11518767, Example 4
CID 142608603
7-[3-(Benzooxazol-2-ylsulfanyl)-propyl]-3-methyl-8-pyrrolidin-1-yl-3,7-dihydro-purine-2,6-dione
CID 647184
7-(3-(benzo[d]oxazol-2-ylthio)propyl)-8-bromo-3-methyl-1H-purine-2,6(3H,7H)-dione
CID 658118
7-(2-(benzo[d]oxazol-2-ylthio)ethyl)-8-bromo-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
CID 661996
7-(2-(benzo[d]oxazol-2-ylthio)ethyl)-1,3-dimethyl-8-(4-methylpiperidin-1-yl)-1H-purine-2,6(3H,7H)-dione
CID 666257
2-(1H-benzimidazol-2-ylmethylsulfanyl)-1,3-benzoxazole
CID 706189
2-(((3-Chloroimidazo[1,2-a]pyridin-2-yl)methyl)thio)benzo[d]oxazole
CID 914513

Frequently Asked Questions

What is the IUPAC name of 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-(dimethylamino)-3-methylpurine-2,6-dione?
The IUPAC name of 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-(dimethylamino)-3-methylpurine-2,6-dione (CID 5221239) is 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-(dimethylamino)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-(dimethylamino)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-(dimethylamino)-3-methylpurine-2,6-dione is CN(C)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCSc1nc2ccccc2o1.
What is the InChIKey of 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-(dimethylamino)-3-methylpurine-2,6-dione?
The InChIKey is SGLZOZGCLYIVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3S/c1-21(2)15-19-13-12(14(24)20-16(25)22(13)3)23(15)8-9-27-17-18-10-6-4-5-7-11(10)26-17/h4-7H,8-9H2,1-3H3,(H,20,24,25).
What are the key properties of 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-(dimethylamino)-3-methylpurine-2,6-dione?
7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-(dimethylamino)-3-methylpurine-2,6-dione has a molecular weight of 386.44 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-(dimethylamino)-3-methylpurine-2,6-dione is sourced from PubChem (CID 5221239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).