(2S,5R)-2-[(2S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol

C20H26FN3O9S — CID 145363367

About (2S,5R)-2-[(2S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,5R)-2-[(2S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 145363367) has the molecular formula C20H26FN3O9S and a molecular weight of 503.51 g/mol. Its IUPAC name is (2S,5R)-2-[(2S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,5R)-2-[(2S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 145363367
• Molecular Formula: C20H26FN3O9S
• Molecular Weight: 503.51 g/mol
• Exact Mass: 503.14
• IUPAC Name: (2S,5R)-2-[(2S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: OCC1O[C@@H](S[C@@H]2OC(CO)[C@H](O)C(n3cc(-c4cccc(F)c4)nn3)C2O)C(O)C(O)[C@H]1O
• InChI: InChI=1S/C20H26FN3O9S/c21-9-3-1-2-8(4-9)10-5-24(23-22-10)13-14(27)11(6-25)32-19(16(13)29)34-20-18(31)17(30)15(28)12(7-26)33-20/h1-5,11-20,25-31H,6-7H2/t11?,12?,13?,14-,15-,16?,17?,18?,19-,20-/m0/s1
• InChIKey: PZQVUALSHLQTOK-SZPHIKTOSA-N
• XLogP: -2.40
• TPSA: 190.78 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	503.51
LogP ≤ 5	-2.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-[(2S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,5R)-2-[(2S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol (CID 145363367) is (2S,5R)-2-[(2S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,5R)-2-[(2S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,5R)-2-[(2S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1O[C@@H](S[C@@H]2OC(CO)[C@H](O)C(n3cc(-c4cccc(F)c4)nn3)C2O)C(O)C(O)[C@H]1O.

What is the InChIKey of (2S,5R)-2-[(2S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is PZQVUALSHLQTOK-SZPHIKTOSA-N. The full InChI is InChI=1S/C20H26FN3O9S/c21-9-3-1-2-8(4-9)10-5-24(23-22-10)13-14(27)11(6-25)32-19(16(13)29)34-20-18(31)17(30)15(28)12(7-26)33-20/h1-5,11-20,25-31H,6-7H2/t11?,12?,13?,14-,15-,16?,17?,18?,19-,20-/m0/s1.

What are the key properties of (2S,5R)-2-[(2S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,5R)-2-[(2S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 503.51 g/mol, XLogP of -2.40, 6 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-2-[(2S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 145363367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).