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

C17H18N4O2S — CID 130226554

IUPAC(2S,3R,4S)-2-[8-(benzylamino)imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol
SMILESO[C@@H]1[C@H](O)CS[C@H]1c1cnc2c(NCc3ccccc3)nccn12
InChIInChI=1S/C17H18N4O2S/c22-13-10-24-15(14(13)23)12-9-20-17-16(18-6-7-21(12)17)19-8-11-4-2-1-3-5-11/h1-7,9,13-15,22-23H,8,10H2,(H,18,19)/t13-,14-,15+/m1/s1
InChIKeyJMTNHNMYSQLGPI-KFWWJZLASA-N
MW342.42 g/mol
LogP1.85
Rot. Bonds4

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

(2S,3R,4S)-2-[8-(benzylamino)imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol (PubChem CID 130226554) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is (2S,3R,4S)-2-[8-(benzylamino)imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S)-2-[8-(benzylamino)imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol
PubChem CID130226554
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name(2S,3R,4S)-2-[8-(benzylamino)imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol
SMILESO[C@@H]1[C@H](O)CS[C@H]1c1cnc2c(NCc3ccccc3)nccn12
InChIInChI=1S/C17H18N4O2S/c22-13-10-24-15(14(13)23)12-9-20-17-16(18-6-7-21(12)17)19-8-11-4-2-1-3-5-11/h1-7,9,13-15,22-23H,8,10H2,(H,18,19)/t13-,14-,15+/m1/s1
InChIKeyJMTNHNMYSQLGPI-KFWWJZLASA-N
XLogP1.85
TPSA82.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-2-[8-(benzylamino)imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol?
The IUPAC name of (2S,3R,4S)-2-[8-(benzylamino)imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol (CID 130226554) is (2S,3R,4S)-2-[8-(benzylamino)imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol.
What is the SMILES notation for (2S,3R,4S)-2-[8-(benzylamino)imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol?
The canonical SMILES for (2S,3R,4S)-2-[8-(benzylamino)imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol is O[C@@H]1[C@H](O)CS[C@H]1c1cnc2c(NCc3ccccc3)nccn12.
What is the InChIKey of (2S,3R,4S)-2-[8-(benzylamino)imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol?
The InChIKey is JMTNHNMYSQLGPI-KFWWJZLASA-N. The full InChI is InChI=1S/C17H18N4O2S/c22-13-10-24-15(14(13)23)12-9-20-17-16(18-6-7-21(12)17)19-8-11-4-2-1-3-5-11/h1-7,9,13-15,22-23H,8,10H2,(H,18,19)/t13-,14-,15+/m1/s1.
What are the key properties of (2S,3R,4S)-2-[8-(benzylamino)imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol?
(2S,3R,4S)-2-[8-(benzylamino)imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol has a molecular weight of 342.42 g/mol, XLogP of 1.85, 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-(benzylamino)imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol is sourced from PubChem (CID 130226554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).