6-benzylsulfanyl-9-(oxan-2-yl)-2-pyrrolidin-1-ylpurine

C21H25N5OS — CID 101135603

IUPAC6-benzylsulfanyl-9-(oxan-2-yl)-2-pyrrolidin-1-ylpurine
SMILESc1ccc(CSc2nc(N3CCCC3)nc3c2ncn3C2CCCCO2)cc1
InChIInChI=1S/C21H25N5OS/c1-2-8-16(9-3-1)14-28-20-18-19(23-21(24-20)25-11-5-6-12-25)26(15-22-18)17-10-4-7-13-27-17/h1-3,8-9,15,17H,4-7,10-14H2
InChIKeyWEDVSXIDPBYJMS-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.42
Rot. Bonds5

About 6-benzylsulfanyl-9-(oxan-2-yl)-2-pyrrolidin-1-ylpurine

6-benzylsulfanyl-9-(oxan-2-yl)-2-pyrrolidin-1-ylpurine (PubChem CID 101135603) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is 6-benzylsulfanyl-9-(oxan-2-yl)-2-pyrrolidin-1-ylpurine.

Molecular Properties

Compound Name6-benzylsulfanyl-9-(oxan-2-yl)-2-pyrrolidin-1-ylpurine
PubChem CID101135603
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC Name6-benzylsulfanyl-9-(oxan-2-yl)-2-pyrrolidin-1-ylpurine
SMILESc1ccc(CSc2nc(N3CCCC3)nc3c2ncn3C2CCCCO2)cc1
InChIInChI=1S/C21H25N5OS/c1-2-8-16(9-3-1)14-28-20-18-19(23-21(24-20)25-11-5-6-12-25)26(15-22-18)17-10-4-7-13-27-17/h1-3,8-9,15,17H,4-7,10-14H2
InChIKeyWEDVSXIDPBYJMS-UHFFFAOYSA-N
XLogP4.42
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-benzylsulfanyl-9-(oxan-2-yl)-2-pyrrolidin-1-ylpurine?
The IUPAC name of 6-benzylsulfanyl-9-(oxan-2-yl)-2-pyrrolidin-1-ylpurine (CID 101135603) is 6-benzylsulfanyl-9-(oxan-2-yl)-2-pyrrolidin-1-ylpurine.
What is the SMILES notation for 6-benzylsulfanyl-9-(oxan-2-yl)-2-pyrrolidin-1-ylpurine?
The canonical SMILES for 6-benzylsulfanyl-9-(oxan-2-yl)-2-pyrrolidin-1-ylpurine is c1ccc(CSc2nc(N3CCCC3)nc3c2ncn3C2CCCCO2)cc1.
What is the InChIKey of 6-benzylsulfanyl-9-(oxan-2-yl)-2-pyrrolidin-1-ylpurine?
The InChIKey is WEDVSXIDPBYJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-2-8-16(9-3-1)14-28-20-18-19(23-21(24-20)25-11-5-6-12-25)26(15-22-18)17-10-4-7-13-27-17/h1-3,8-9,15,17H,4-7,10-14H2.
What are the key properties of 6-benzylsulfanyl-9-(oxan-2-yl)-2-pyrrolidin-1-ylpurine?
6-benzylsulfanyl-9-(oxan-2-yl)-2-pyrrolidin-1-ylpurine has a molecular weight of 395.53 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfanyl-9-(oxan-2-yl)-2-pyrrolidin-1-ylpurine is sourced from PubChem (CID 101135603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).