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

C18H20N4O2S — CID 130226523

IUPAC(2S,3R,4S)-2-[8-[(3-methylphenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol
SMILESCc1cccc(CNc2nccn3c([C@@H]4SC[C@@H](O)[C@H]4O)cnc23)c1
InChIInChI=1S/C18H20N4O2S/c1-11-3-2-4-12(7-11)8-20-17-18-21-9-13(22(18)6-5-19-17)16-15(24)14(23)10-25-16/h2-7,9,14-16,23-24H,8,10H2,1H3,(H,19,20)/t14-,15-,16+/m1/s1
InChIKeyYFUXGVWDUDIANT-OAGGEKHMSA-N
MW356.45 g/mol
LogP2.16
Rot. Bonds4

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

(2S,3R,4S)-2-[8-[(3-methylphenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol (PubChem CID 130226523) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is (2S,3R,4S)-2-[8-[(3-methylphenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S)-2-[8-[(3-methylphenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol
PubChem CID130226523
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name(2S,3R,4S)-2-[8-[(3-methylphenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol
SMILESCc1cccc(CNc2nccn3c([C@@H]4SC[C@@H](O)[C@H]4O)cnc23)c1
InChIInChI=1S/C18H20N4O2S/c1-11-3-2-4-12(7-11)8-20-17-18-21-9-13(22(18)6-5-19-17)16-15(24)14(23)10-25-16/h2-7,9,14-16,23-24H,8,10H2,1H3,(H,19,20)/t14-,15-,16+/m1/s1
InChIKeyYFUXGVWDUDIANT-OAGGEKHMSA-N
XLogP2.16
TPSA82.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.16
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-[(3-methylphenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol?
The IUPAC name of (2S,3R,4S)-2-[8-[(3-methylphenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol (CID 130226523) is (2S,3R,4S)-2-[8-[(3-methylphenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol.
What is the SMILES notation for (2S,3R,4S)-2-[8-[(3-methylphenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol?
The canonical SMILES for (2S,3R,4S)-2-[8-[(3-methylphenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol is Cc1cccc(CNc2nccn3c([C@@H]4SC[C@@H](O)[C@H]4O)cnc23)c1.
What is the InChIKey of (2S,3R,4S)-2-[8-[(3-methylphenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol?
The InChIKey is YFUXGVWDUDIANT-OAGGEKHMSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-11-3-2-4-12(7-11)8-20-17-18-21-9-13(22(18)6-5-19-17)16-15(24)14(23)10-25-16/h2-7,9,14-16,23-24H,8,10H2,1H3,(H,19,20)/t14-,15-,16+/m1/s1.
What are the key properties of (2S,3R,4S)-2-[8-[(3-methylphenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol?
(2S,3R,4S)-2-[8-[(3-methylphenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol has a molecular weight of 356.45 g/mol, XLogP of 2.16, 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-[(3-methylphenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol is sourced from PubChem (CID 130226523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).