5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-2-fluorobenzoic acid

C18H17FN4O4S — CID 130228048

IUPAC5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(CNc2nccn3c([C@@H]4SC[C@@H](O)[C@H]4O)cnc23)ccc1F
InChIInChI=1S/C18H17FN4O4S/c19-11-2-1-9(5-10(11)18(26)27)6-21-16-17-22-7-12(23(17)4-3-20-16)15-14(25)13(24)8-28-15/h1-5,7,13-15,24-25H,6,8H2,(H,20,21)(H,26,27)/t13-,14-,15+/m1/s1
InChIKeyXILKJEPJKCIYTD-KFWWJZLASA-N
MW404.42 g/mol
LogP1.69
Rot. Bonds5

About 5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-2-fluorobenzoic acid

5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-2-fluorobenzoic acid (PubChem CID 130228048) has the molecular formula C18H17FN4O4S and a molecular weight of 404.42 g/mol. Its IUPAC name is 5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-2-fluorobenzoic acid
PubChem CID130228048
Molecular FormulaC18H17FN4O4S
Molecular Weight404.42 g/mol
Exact Mass404.10
IUPAC Name5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(CNc2nccn3c([C@@H]4SC[C@@H](O)[C@H]4O)cnc23)ccc1F
InChIInChI=1S/C18H17FN4O4S/c19-11-2-1-9(5-10(11)18(26)27)6-21-16-17-22-7-12(23(17)4-3-20-16)15-14(25)13(24)8-28-15/h1-5,7,13-15,24-25H,6,8H2,(H,20,21)(H,26,27)/t13-,14-,15+/m1/s1
InChIKeyXILKJEPJKCIYTD-KFWWJZLASA-N
XLogP1.69
TPSA119.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-2-fluorobenzoic acid (CID 130228048) is 5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-2-fluorobenzoic acid is O=C(O)c1cc(CNc2nccn3c([C@@H]4SC[C@@H](O)[C@H]4O)cnc23)ccc1F.
What is the InChIKey of 5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-2-fluorobenzoic acid?
The InChIKey is XILKJEPJKCIYTD-KFWWJZLASA-N. The full InChI is InChI=1S/C18H17FN4O4S/c19-11-2-1-9(5-10(11)18(26)27)6-21-16-17-22-7-12(23(17)4-3-20-16)15-14(25)13(24)8-28-15/h1-5,7,13-15,24-25H,6,8H2,(H,20,21)(H,26,27)/t13-,14-,15+/m1/s1.
What are the key properties of 5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-2-fluorobenzoic acid?
5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-2-fluorobenzoic acid has a molecular weight of 404.42 g/mol, XLogP of 1.69, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 130228048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).