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

C18H17ClN6O2S2 — CID 11850699

IUPAC4-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]butyl acetate
SMILESCC(=O)OCCCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21
InChIInChI=1S/C18H17ClN6O2S2/c1-10(26)27-8-3-2-7-25-16-13(15(20)21-9-22-16)24-17(25)29-18-23-12-6-4-5-11(19)14(12)28-18/h4-6,9H,2-3,7-8H2,1H3,(H2,20,21,22)
InChIKeyXRLSELOFMXUXFD-UHFFFAOYSA-N
MW448.96 g/mol
LogP4.17
Rot. Bonds7

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

4-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]butyl acetate (PubChem CID 11850699) has the molecular formula C18H17ClN6O2S2 and a molecular weight of 448.96 g/mol. Its IUPAC name is 4-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]butyl acetate.

Molecular Properties

Compound Name4-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]butyl acetate
PubChem CID11850699
Molecular FormulaC18H17ClN6O2S2
Molecular Weight448.96 g/mol
Exact Mass448.05
IUPAC Name4-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]butyl acetate
SMILESCC(=O)OCCCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21
InChIInChI=1S/C18H17ClN6O2S2/c1-10(26)27-8-3-2-7-25-16-13(15(20)21-9-22-16)24-17(25)29-18-23-12-6-4-5-11(19)14(12)28-18/h4-6,9H,2-3,7-8H2,1H3,(H2,20,21,22)
InChIKeyXRLSELOFMXUXFD-UHFFFAOYSA-N
XLogP4.17
TPSA108.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.96
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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]butyl acetate?
The IUPAC name of 4-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]butyl acetate (CID 11850699) is 4-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]butyl acetate.
What is the SMILES notation for 4-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]butyl acetate?
The canonical SMILES for 4-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]butyl acetate is CC(=O)OCCCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21.
What is the InChIKey of 4-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]butyl acetate?
The InChIKey is XRLSELOFMXUXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN6O2S2/c1-10(26)27-8-3-2-7-25-16-13(15(20)21-9-22-16)24-17(25)29-18-23-12-6-4-5-11(19)14(12)28-18/h4-6,9H,2-3,7-8H2,1H3,(H2,20,21,22).
What are the key properties of 4-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]butyl acetate?
4-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]butyl acetate has a molecular weight of 448.96 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 10 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]butyl acetate is sourced from PubChem (CID 11850699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).