7-[3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione

C21H24N6O2S2 — CID 665009

IUPAC7-[3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
SMILESCC(CSc1nc2ccccc2s1)Cn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C21H24N6O2S2/c1-13(12-30-21-22-14-7-3-4-8-15(14)31-21)11-27-16-17(25(2)20(29)24-18(16)28)23-19(27)26-9-5-6-10-26/h3-4,7-8,13H,5-6,9-12H2,1-2H3,(H,24,28,29)
InChIKeyFAQIUCXZJMBDFK-UHFFFAOYSA-N
MW456.60 g/mol
LogP3.06
Rot. Bonds6

About 7-[3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione

7-[3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione (PubChem CID 665009) has the molecular formula C21H24N6O2S2 and a molecular weight of 456.60 g/mol. Its IUPAC name is 7-[3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-[3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
PubChem CID665009
Molecular FormulaC21H24N6O2S2
Molecular Weight456.60 g/mol
Exact Mass456.14
IUPAC Name7-[3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
SMILESCC(CSc1nc2ccccc2s1)Cn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C21H24N6O2S2/c1-13(12-30-21-22-14-7-3-4-8-15(14)31-21)11-27-16-17(25(2)20(29)24-18(16)28)23-19(27)26-9-5-6-10-26/h3-4,7-8,13H,5-6,9-12H2,1-2H3,(H,24,28,29)
InChIKeyFAQIUCXZJMBDFK-UHFFFAOYSA-N
XLogP3.06
TPSA88.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.60
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione?
The IUPAC name of 7-[3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione (CID 665009) is 7-[3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione.
What is the SMILES notation for 7-[3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione?
The canonical SMILES for 7-[3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione is CC(CSc1nc2ccccc2s1)Cn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 7-[3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione?
The InChIKey is FAQIUCXZJMBDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2S2/c1-13(12-30-21-22-14-7-3-4-8-15(14)31-21)11-27-16-17(25(2)20(29)24-18(16)28)23-19(27)26-9-5-6-10-26/h3-4,7-8,13H,5-6,9-12H2,1-2H3,(H,24,28,29).
What are the key properties of 7-[3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione?
7-[3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione has a molecular weight of 456.60 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione is sourced from PubChem (CID 665009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).