4-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]butan-1-ol

C16H15ClN6OS2 — CID 11849867

IUPAC4-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]butan-1-ol
SMILESNc1ncnc2c1nc(Sc1nc3cccc(Cl)c3s1)n2CCCCO
InChIInChI=1S/C16H15ClN6OS2/c17-9-4-3-5-10-12(9)25-16(21-10)26-15-22-11-13(18)19-8-20-14(11)23(15)6-1-2-7-24/h3-5,8,24H,1-2,6-7H2,(H2,18,19,20)
InChIKeyNZRHMZHVOSRESC-UHFFFAOYSA-N
MW406.92 g/mol
LogP3.60
Rot. Bonds6

About 4-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]butan-1-ol

4-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]butan-1-ol (PubChem CID 11849867) has the molecular formula C16H15ClN6OS2 and a molecular weight of 406.92 g/mol. Its IUPAC name is 4-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]butan-1-ol.

Molecular Properties

Compound Name4-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]butan-1-ol
PubChem CID11849867
Molecular FormulaC16H15ClN6OS2
Molecular Weight406.92 g/mol
Exact Mass406.04
IUPAC Name4-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]butan-1-ol
SMILESNc1ncnc2c1nc(Sc1nc3cccc(Cl)c3s1)n2CCCCO
InChIInChI=1S/C16H15ClN6OS2/c17-9-4-3-5-10-12(9)25-16(21-10)26-15-22-11-13(18)19-8-20-14(11)23(15)6-1-2-7-24/h3-5,8,24H,1-2,6-7H2,(H2,18,19,20)
InChIKeyNZRHMZHVOSRESC-UHFFFAOYSA-N
XLogP3.60
TPSA102.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.92
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]butan-1-ol?
The IUPAC name of 4-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]butan-1-ol (CID 11849867) is 4-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]butan-1-ol.
What is the SMILES notation for 4-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]butan-1-ol?
The canonical SMILES for 4-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]butan-1-ol is Nc1ncnc2c1nc(Sc1nc3cccc(Cl)c3s1)n2CCCCO.
What is the InChIKey of 4-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]butan-1-ol?
The InChIKey is NZRHMZHVOSRESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN6OS2/c17-9-4-3-5-10-12(9)25-16(21-10)26-15-22-11-13(18)19-8-20-14(11)23(15)6-1-2-7-24/h3-5,8,24H,1-2,6-7H2,(H2,18,19,20).
What are the key properties of 4-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]butan-1-ol?
4-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]butan-1-ol has a molecular weight of 406.92 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]butan-1-ol is sourced from PubChem (CID 11849867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).