2-amino-8-(1,3-benzothiazol-2-ylsulfanyl)-9-(2-hydroxyethyl)-1H-purin-6-one

C14H12N6O2S2 — CID 166788821

IUPAC2-amino-8-(1,3-benzothiazol-2-ylsulfanyl)-9-(2-hydroxyethyl)-1H-purin-6-one
SMILESNc1nc2c(nc(Sc3nc4ccccc4s3)n2CCO)c(=O)[nH]1
InChIInChI=1S/C14H12N6O2S2/c15-12-18-10-9(11(22)19-12)17-13(20(10)5-6-21)24-14-16-7-3-1-2-4-8(7)23-14/h1-4,21H,5-6H2,(H3,15,18,19,22)
InChIKeyPMTWALNJIOKHSA-UHFFFAOYSA-N
MW360.42 g/mol
LogP1.46
Rot. Bonds4

About 2-amino-8-(1,3-benzothiazol-2-ylsulfanyl)-9-(2-hydroxyethyl)-1H-purin-6-one

2-amino-8-(1,3-benzothiazol-2-ylsulfanyl)-9-(2-hydroxyethyl)-1H-purin-6-one (PubChem CID 166788821) has the molecular formula C14H12N6O2S2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 2-amino-8-(1,3-benzothiazol-2-ylsulfanyl)-9-(2-hydroxyethyl)-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-8-(1,3-benzothiazol-2-ylsulfanyl)-9-(2-hydroxyethyl)-1H-purin-6-one
PubChem CID166788821
Molecular FormulaC14H12N6O2S2
Molecular Weight360.42 g/mol
Exact Mass360.05
IUPAC Name2-amino-8-(1,3-benzothiazol-2-ylsulfanyl)-9-(2-hydroxyethyl)-1H-purin-6-one
SMILESNc1nc2c(nc(Sc3nc4ccccc4s3)n2CCO)c(=O)[nH]1
InChIInChI=1S/C14H12N6O2S2/c15-12-18-10-9(11(22)19-12)17-13(20(10)5-6-21)24-14-16-7-3-1-2-4-8(7)23-14/h1-4,21H,5-6H2,(H3,15,18,19,22)
InChIKeyPMTWALNJIOKHSA-UHFFFAOYSA-N
XLogP1.46
TPSA122.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[2-amino-9-(2-hydroxyethyl)-6-oxo-1H-purin-8-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 139523369
8-(1,3-benzothiazol-2-ylsulfanyl)-3-methyl-7-pentylpurine-2,6-dione
CID 663971
8-(1,3-benzothiazol-2-ylsulfanyl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
CID 2989896
2-(1-methyltetrazol-5-yl)sulfanyl-1,3-benzothiazole
CID 18707851
2-amino-8-bromo-9-(6-hydroxyhexyl)-1H-purin-6-one
CID 135415602
1-(1,3-benzothiazol-2-ylsulfanylmethyl)pyridin-2-one
CID 21179246
3-(2-hydroxyethyl)-6-phenyl-2-thiophen-2-ylsulfanyl-5H-imidazo[1,2-a]purin-9-one
CID 166788772
2-(1-tert-butyltetrazol-5-yl)sulfanyl-1,3-benzothiazole
CID 18707808
7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-bromo-3-methylpurine-2,6-dione
CID 1409614
[5-(1,3-benzothiazol-2-ylsulfanyl)thiophen-2-yl]methanol
CID 107365183
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-butylacetamide
CID 2707131
S-(1,3-benzothiazol-2-yl) 2-aminoethanethioate
CID 141289258

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-(1,3-benzothiazol-2-ylsulfanyl)-9-(2-hydroxyethyl)-1H-purin-6-one?
The IUPAC name of 2-amino-8-(1,3-benzothiazol-2-ylsulfanyl)-9-(2-hydroxyethyl)-1H-purin-6-one (CID 166788821) is 2-amino-8-(1,3-benzothiazol-2-ylsulfanyl)-9-(2-hydroxyethyl)-1H-purin-6-one.
What is the SMILES notation for 2-amino-8-(1,3-benzothiazol-2-ylsulfanyl)-9-(2-hydroxyethyl)-1H-purin-6-one?
The canonical SMILES for 2-amino-8-(1,3-benzothiazol-2-ylsulfanyl)-9-(2-hydroxyethyl)-1H-purin-6-one is Nc1nc2c(nc(Sc3nc4ccccc4s3)n2CCO)c(=O)[nH]1.
What is the InChIKey of 2-amino-8-(1,3-benzothiazol-2-ylsulfanyl)-9-(2-hydroxyethyl)-1H-purin-6-one?
The InChIKey is PMTWALNJIOKHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O2S2/c15-12-18-10-9(11(22)19-12)17-13(20(10)5-6-21)24-14-16-7-3-1-2-4-8(7)23-14/h1-4,21H,5-6H2,(H3,15,18,19,22).
What are the key properties of 2-amino-8-(1,3-benzothiazol-2-ylsulfanyl)-9-(2-hydroxyethyl)-1H-purin-6-one?
2-amino-8-(1,3-benzothiazol-2-ylsulfanyl)-9-(2-hydroxyethyl)-1H-purin-6-one has a molecular weight of 360.42 g/mol, XLogP of 1.46, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-(1,3-benzothiazol-2-ylsulfanyl)-9-(2-hydroxyethyl)-1H-purin-6-one is sourced from PubChem (CID 166788821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).