3-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]propan-1-ol

C15H13ClN6OS2 — CID 11850764

IUPAC3-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]propan-1-ol
SMILESNc1ncnc2c1nc(Sc1nc3cccc(Cl)c3s1)n2CCCO
InChIInChI=1S/C15H13ClN6OS2/c16-8-3-1-4-9-11(8)24-15(20-9)25-14-21-10-12(17)18-7-19-13(10)22(14)5-2-6-23/h1,3-4,7,23H,2,5-6H2,(H2,17,18,19)
InChIKeyHWKHZBKGWBDBOL-UHFFFAOYSA-N
MW392.90 g/mol
LogP3.21
Rot. Bonds5

About 3-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]propan-1-ol

3-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]propan-1-ol (PubChem CID 11850764) has the molecular formula C15H13ClN6OS2 and a molecular weight of 392.90 g/mol. Its IUPAC name is 3-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]propan-1-ol.

Molecular Properties

Compound Name3-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]propan-1-ol
PubChem CID11850764
Molecular FormulaC15H13ClN6OS2
Molecular Weight392.90 g/mol
Exact Mass392.03
IUPAC Name3-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]propan-1-ol
SMILESNc1ncnc2c1nc(Sc1nc3cccc(Cl)c3s1)n2CCCO
InChIInChI=1S/C15H13ClN6OS2/c16-8-3-1-4-9-11(8)24-15(20-9)25-14-21-10-12(17)18-7-19-13(10)22(14)5-2-6-23/h1,3-4,7,23H,2,5-6H2,(H2,17,18,19)
InChIKeyHWKHZBKGWBDBOL-UHFFFAOYSA-N
XLogP3.21
TPSA102.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.90
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]propan-1-ol?
The IUPAC name of 3-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]propan-1-ol (CID 11850764) is 3-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]propan-1-ol.
What is the SMILES notation for 3-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]propan-1-ol?
The canonical SMILES for 3-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]propan-1-ol is Nc1ncnc2c1nc(Sc1nc3cccc(Cl)c3s1)n2CCCO.
What is the InChIKey of 3-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]propan-1-ol?
The InChIKey is HWKHZBKGWBDBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN6OS2/c16-8-3-1-4-9-11(8)24-15(20-9)25-14-21-10-12(17)18-7-19-13(10)22(14)5-2-6-23/h1,3-4,7,23H,2,5-6H2,(H2,17,18,19).
What are the key properties of 3-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]propan-1-ol?
3-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]propan-1-ol has a molecular weight of 392.90 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]propan-1-ol is sourced from PubChem (CID 11850764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).