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

C27H33F3N6O9S — CID 140942873

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

(3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(oxan-4-yl)triazol-1-yl]oxane-3,5-diol (PubChem CID 140942873) has the molecular formula C27H33F3N6O9S and a molecular weight of 674.65 g/mol. Its IUPAC name is (3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(oxan-4-yl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

• Compound Name: (3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(oxan-4-yl)triazol-1-yl]oxane-3,5-diol
• PubChem CID: 140942873
• Molecular Formula: C27H33F3N6O9S
• Molecular Weight: 674.65 g/mol
• Exact Mass: 674.20
• IUPAC Name: (3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(oxan-4-yl)triazol-1-yl]oxane-3,5-diol
• SMILES: OCC1O[C@@H](SC2O[C@H](CO)C(O)C(n3cc(C4CCOCC4)nn3)[C@H]2O)C(O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
• InChI: InChI=1S/C27H33F3N6O9S/c28-13-5-12(6-14(29)19(13)30)16-8-36(34-32-16)21-23(40)18(10-38)45-27(25(21)42)46-26-24(41)20(22(39)17(9-37)44-26)35-7-15(31-33-35)11-1-3-43-4-2-11/h5-8,11,17-18,20-27,37-42H,1-4,9-10H2/t17-,18?,20?,21+,22?,23+,24-,25?,26?,27+/m1/s1
• InChIKey: AMNKOKQUTYGFEQ-ISESWXJNSA-N
• XLogP: -0.76
• TPSA: 210.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	674.65
LogP ≤ 5	-0.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(oxan-4-yl)triazol-1-yl]oxane-3,5-diol (CID 140942873) is (3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(oxan-4-yl)triazol-1-yl]oxane-3,5-diol.

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

The canonical SMILES for (3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(oxan-4-yl)triazol-1-yl]oxane-3,5-diol is OCC1O[C@@H](SC2O[C@H](CO)C(O)C(n3cc(C4CCOCC4)nn3)[C@H]2O)C(O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O.

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

The InChIKey is AMNKOKQUTYGFEQ-ISESWXJNSA-N. The full InChI is InChI=1S/C27H33F3N6O9S/c28-13-5-12(6-14(29)19(13)30)16-8-36(34-32-16)21-23(40)18(10-38)45-27(25(21)42)46-26-24(41)20(22(39)17(9-37)44-26)35-7-15(31-33-35)11-1-3-43-4-2-11/h5-8,11,17-18,20-27,37-42H,1-4,9-10H2/t17-,18?,20?,21+,22?,23+,24-,25?,26?,27+/m1/s1.

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

(3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(oxan-4-yl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 674.65 g/mol, XLogP of -0.76, 8 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(oxan-4-yl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 140942873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).