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

C15H13ClN6O3S3 — CID 11850829

IUPAC2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21
InChIInChI=1S/C15H13ClN6O3S3/c1-28(23,24)25-6-5-22-13-10(12(17)18-7-19-13)21-14(22)27-15-20-9-4-2-3-8(16)11(9)26-15/h2-4,7H,5-6H2,1H3,(H2,17,18,19)
InChIKeyYZZKCJBGFADBST-UHFFFAOYSA-N
MW456.96 g/mol
LogP2.80
Rot. Bonds6

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

2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl methanesulfonate (PubChem CID 11850829) has the molecular formula C15H13ClN6O3S3 and a molecular weight of 456.96 g/mol. Its IUPAC name is 2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl methanesulfonate
PubChem CID11850829
Molecular FormulaC15H13ClN6O3S3
Molecular Weight456.96 g/mol
Exact Mass455.99
IUPAC Name2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21
InChIInChI=1S/C15H13ClN6O3S3/c1-28(23,24)25-6-5-22-13-10(12(17)18-7-19-13)21-14(22)27-15-20-9-4-2-3-8(16)11(9)26-15/h2-4,7H,5-6H2,1H3,(H2,17,18,19)
InChIKeyYZZKCJBGFADBST-UHFFFAOYSA-N
XLogP2.80
TPSA125.88 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.96
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl methanesulfonate?
The IUPAC name of 2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl methanesulfonate (CID 11850829) is 2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl methanesulfonate is CS(=O)(=O)OCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21.
What is the InChIKey of 2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl methanesulfonate?
The InChIKey is YZZKCJBGFADBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN6O3S3/c1-28(23,24)25-6-5-22-13-10(12(17)18-7-19-13)21-14(22)27-15-20-9-4-2-3-8(16)11(9)26-15/h2-4,7H,5-6H2,1H3,(H2,17,18,19).
What are the key properties of 2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl methanesulfonate?
2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl methanesulfonate has a molecular weight of 456.96 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl methanesulfonate is sourced from PubChem (CID 11850829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).