7-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazine-6-thione

C13H12F3N3O4S — CID 162543525

IUPAC7-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazine-6-thione
SMILESOC[C@H]1O[C@@H](c2cc3ncc(C(F)(F)F)nc3[nH]c2=S)C(O)C1O
InChIInChI=1S/C13H12F3N3O4S/c14-13(15,16)7-2-17-5-1-4(12(24)19-11(5)18-7)10-9(22)8(21)6(3-20)23-10/h1-2,6,8-10,20-22H,3H2,(H,18,19,24)/t6-,8?,9?,10+/m1/s1
InChIKeyJJBBNULTAJSCEM-NTGXWVOYSA-N
MW363.32 g/mol
LogP0.86
Rot. Bonds2

About 7-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazine-6-thione

7-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazine-6-thione (PubChem CID 162543525) has the molecular formula C13H12F3N3O4S and a molecular weight of 363.32 g/mol. Its IUPAC name is 7-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazine-6-thione.

Molecular Properties

Compound Name7-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazine-6-thione
PubChem CID162543525
Molecular FormulaC13H12F3N3O4S
Molecular Weight363.32 g/mol
Exact Mass363.05
IUPAC Name7-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazine-6-thione
SMILESOC[C@H]1O[C@@H](c2cc3ncc(C(F)(F)F)nc3[nH]c2=S)C(O)C1O
InChIInChI=1S/C13H12F3N3O4S/c14-13(15,16)7-2-17-5-1-4(12(24)19-11(5)18-7)10-9(22)8(21)6(3-20)23-10/h1-2,6,8-10,20-22H,3H2,(H,18,19,24)/t6-,8?,9?,10+/m1/s1
InChIKeyJJBBNULTAJSCEM-NTGXWVOYSA-N
XLogP0.86
TPSA111.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.32
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazine-6-thione?
The IUPAC name of 7-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazine-6-thione (CID 162543525) is 7-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazine-6-thione.
What is the SMILES notation for 7-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazine-6-thione?
The canonical SMILES for 7-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazine-6-thione is OC[C@H]1O[C@@H](c2cc3ncc(C(F)(F)F)nc3[nH]c2=S)C(O)C1O.
What is the InChIKey of 7-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazine-6-thione?
The InChIKey is JJBBNULTAJSCEM-NTGXWVOYSA-N. The full InChI is InChI=1S/C13H12F3N3O4S/c14-13(15,16)7-2-17-5-1-4(12(24)19-11(5)18-7)10-9(22)8(21)6(3-20)23-10/h1-2,6,8-10,20-22H,3H2,(H,18,19,24)/t6-,8?,9?,10+/m1/s1.
What are the key properties of 7-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazine-6-thione?
7-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazine-6-thione has a molecular weight of 363.32 g/mol, XLogP of 0.86, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazine-6-thione is sourced from PubChem (CID 162543525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).