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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).