9-butyl-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine

C17H21N5O2S — CID 11574041

IUPAC9-butyl-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine
SMILESCCCCn1c(Sc2cc(OC)ccc2OC)nc2c(N)ncnc21
InChIInChI=1S/C17H21N5O2S/c1-4-5-8-22-16-14(15(18)19-10-20-16)21-17(22)25-13-9-11(23-2)6-7-12(13)24-3/h6-7,9-10H,4-5,8H2,1-3H3,(H2,18,19,20)
InChIKeyFPMBLCHVDGURBC-UHFFFAOYSA-N
MW359.46 g/mol
LogP3.38
Rot. Bonds7

About 9-butyl-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine

9-butyl-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine (PubChem CID 11574041) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is 9-butyl-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine.

Molecular Properties

Compound Name9-butyl-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine
PubChem CID11574041
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC Name9-butyl-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine
SMILESCCCCn1c(Sc2cc(OC)ccc2OC)nc2c(N)ncnc21
InChIInChI=1S/C17H21N5O2S/c1-4-5-8-22-16-14(15(18)19-10-20-16)21-17(22)25-13-9-11(23-2)6-7-12(13)24-3/h6-7,9-10H,4-5,8H2,1-3H3,(H2,18,19,20)
InChIKeyFPMBLCHVDGURBC-UHFFFAOYSA-N
XLogP3.38
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-butyl-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine?
The IUPAC name of 9-butyl-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine (CID 11574041) is 9-butyl-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine.
What is the SMILES notation for 9-butyl-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine?
The canonical SMILES for 9-butyl-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine is CCCCn1c(Sc2cc(OC)ccc2OC)nc2c(N)ncnc21.
What is the InChIKey of 9-butyl-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine?
The InChIKey is FPMBLCHVDGURBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S/c1-4-5-8-22-16-14(15(18)19-10-20-16)21-17(22)25-13-9-11(23-2)6-7-12(13)24-3/h6-7,9-10H,4-5,8H2,1-3H3,(H2,18,19,20).
What are the key properties of 9-butyl-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine?
9-butyl-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine has a molecular weight of 359.46 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine is sourced from PubChem (CID 11574041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).