(2S,3R,4S)-2-[8-[(4-chlorophenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol

C17H17ClN4O2S — CID 130227243

IUPAC(2S,3R,4S)-2-[8-[(4-chlorophenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol
SMILESO[C@@H]1[C@H](O)CS[C@H]1c1cnc2c(NCc3ccc(Cl)cc3)nccn12
InChIInChI=1S/C17H17ClN4O2S/c18-11-3-1-10(2-4-11)7-20-16-17-21-8-12(22(17)6-5-19-16)15-14(24)13(23)9-25-15/h1-6,8,13-15,23-24H,7,9H2,(H,19,20)/t13-,14-,15+/m1/s1
InChIKeyWLLITPPILKQEPU-KFWWJZLASA-N
MW376.87 g/mol
LogP2.50
Rot. Bonds4

About (2S,3R,4S)-2-[8-[(4-chlorophenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol

(2S,3R,4S)-2-[8-[(4-chlorophenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol (PubChem CID 130227243) has the molecular formula C17H17ClN4O2S and a molecular weight of 376.87 g/mol. Its IUPAC name is (2S,3R,4S)-2-[8-[(4-chlorophenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S)-2-[8-[(4-chlorophenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol
PubChem CID130227243
Molecular FormulaC17H17ClN4O2S
Molecular Weight376.87 g/mol
Exact Mass376.08
IUPAC Name(2S,3R,4S)-2-[8-[(4-chlorophenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol
SMILESO[C@@H]1[C@H](O)CS[C@H]1c1cnc2c(NCc3ccc(Cl)cc3)nccn12
InChIInChI=1S/C17H17ClN4O2S/c18-11-3-1-10(2-4-11)7-20-16-17-21-8-12(22(17)6-5-19-16)15-14(24)13(23)9-25-15/h1-6,8,13-15,23-24H,7,9H2,(H,19,20)/t13-,14-,15+/m1/s1
InChIKeyWLLITPPILKQEPU-KFWWJZLASA-N
XLogP2.50
TPSA82.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3R,4S)-2-[[6-[(3-chlorophenyl)methylamino]-2-prop-1-ynylpurin-9-yl]methyl]thiolane-3,4-diol
CID 162665918
(2S,3R,4S)-2-(8-((2-(3-fluorophenyl)cyclopropyl)amino)imidazo[1,2-a]pyrazin-3-yl)tetrahydrothiophene-3,4-diol
CID 130226429
(2S,3R,4S)-2-(8-((3-chloro-5-fluorobenzyl)amino)-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)tetrahydrothiophene-3,4-diol
CID 130226432
(2S,3R,4S)-2-(8-((2-fluorophenethyl)amino)imidazo[1,2-a]pyrazin-3-yl)tetrahydrothiophene-3,4-diol
CID 130226600
(2S,3R,4S)-2-(8-((3-chloro-4-fluorobenzyl)amino)imidazo[1,2-a]pyrazin-3-yl)tetrahydrothiophene-3,4-diol
CID 130226611
(2S,3R,4S)-2-(8-((5-chloro-2-fluorobenzyl)amino)-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)tetrahydrothiophene-3,4-diol
CID 130226649
(2S,3R,4S)-2-(8-((3-fluorophenethyl)amino)imidazo[1,2-a]pyrazin-3-yl)tetrahydrothiophene-3,4-diol
CID 130226771
(2S,3R,4S)-2-(8-((4-fluorophenethyl)amino)imidazo[1,2-a]pyrazin-3-yl)tetrahydrothiophene-3,4-diol
CID 130226786
(2S,3R,4S)-2-(8-((3-chloro-4-fluorophenethyl)amino)imidazo[1,2-a]pyrazin-3-yl)tetrahydrothiophene-3,4-diol
CID 130227144
(2S,3R,4S)-2-(8-((3-(trifluoromethyl)benzyl)amino)imidazo[1,2-a]pyrazin-3-yl)tetrahydrothiophene-3,4-diol
CID 130227165
(2S,3R,4S)-2-(8-((3-fluorobenzyl)amino)imidazo[1,2-a]pyrazin-3-yl)tetrahydrothiophene-3,4-diol
CID 130227193
(2S,3R,4S)-2-[[6-[(3-chlorophenyl)methylamino]purin-9-yl]methyl]thiolane-3,4-diol
CID 52942687

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-2-[8-[(4-chlorophenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol?
The IUPAC name of (2S,3R,4S)-2-[8-[(4-chlorophenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol (CID 130227243) is (2S,3R,4S)-2-[8-[(4-chlorophenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol.
What is the SMILES notation for (2S,3R,4S)-2-[8-[(4-chlorophenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol?
The canonical SMILES for (2S,3R,4S)-2-[8-[(4-chlorophenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol is O[C@@H]1[C@H](O)CS[C@H]1c1cnc2c(NCc3ccc(Cl)cc3)nccn12.
What is the InChIKey of (2S,3R,4S)-2-[8-[(4-chlorophenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol?
The InChIKey is WLLITPPILKQEPU-KFWWJZLASA-N. The full InChI is InChI=1S/C17H17ClN4O2S/c18-11-3-1-10(2-4-11)7-20-16-17-21-8-12(22(17)6-5-19-16)15-14(24)13(23)9-25-15/h1-6,8,13-15,23-24H,7,9H2,(H,19,20)/t13-,14-,15+/m1/s1.
What are the key properties of (2S,3R,4S)-2-[8-[(4-chlorophenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol?
(2S,3R,4S)-2-[8-[(4-chlorophenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol has a molecular weight of 376.87 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-2-[8-[(4-chlorophenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol is sourced from PubChem (CID 130227243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).