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

C25H31F3N6O8S — CID 140942869

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

(2S,4S,5R)-2-[(3R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(4-propan-2-yltriazol-1-yl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 140942869) has the molecular formula C25H31F3N6O8S and a molecular weight of 632.62 g/mol. Its IUPAC name is (2S,4S,5R)-2-[(3R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(4-propan-2-yltriazol-1-yl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

• Compound Name: (2S,4S,5R)-2-[(3R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(4-propan-2-yltriazol-1-yl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
• PubChem CID: 140942869
• Molecular Formula: C25H31F3N6O8S
• Molecular Weight: 632.62 g/mol
• Exact Mass: 632.19
• IUPAC Name: (2S,4S,5R)-2-[(3R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(4-propan-2-yltriazol-1-yl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
• SMILES: CC(C)c1cn(C2C(O)[C@@H](CO)OC(S[C@@H]3OC(CO)[C@H](O)[C@H](n4cc(-c5cc(F)c(F)c(F)c5)nn4)C3O)[C@@H]2O)nn1
• InChI: InChI=1S/C25H31F3N6O8S/c1-9(2)13-5-33(31-29-13)18-20(37)15(7-35)41-24(22(18)39)43-25-23(40)19(21(38)16(8-36)42-25)34-6-14(30-32-34)10-3-11(26)17(28)12(27)4-10/h3-6,9,15-16,18-25,35-40H,7-8H2,1-2H3/t15-,16?,18?,19+,20?,21+,22-,23?,24?,25+/m1/s1
• InChIKey: WNWRMHQQZPHSIB-BRJIWRHQSA-N
• XLogP: -0.53
• TPSA: 201.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	632.62
LogP ≤ 5	-0.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,4S,5R)-2-[(3R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(4-propan-2-yltriazol-1-yl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 140942869) is (2S,4S,5R)-2-[(3R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(4-propan-2-yltriazol-1-yl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

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

The canonical SMILES for (2S,4S,5R)-2-[(3R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(4-propan-2-yltriazol-1-yl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is CC(C)c1cn(C2C(O)[C@@H](CO)OC(S[C@@H]3OC(CO)[C@H](O)[C@H](n4cc(-c5cc(F)c(F)c(F)c5)nn4)C3O)[C@@H]2O)nn1.

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

The InChIKey is WNWRMHQQZPHSIB-BRJIWRHQSA-N. The full InChI is InChI=1S/C25H31F3N6O8S/c1-9(2)13-5-33(31-29-13)18-20(37)15(7-35)41-24(22(18)39)43-25-23(40)19(21(38)16(8-36)42-25)34-6-14(30-32-34)10-3-11(26)17(28)12(27)4-10/h3-6,9,15-16,18-25,35-40H,7-8H2,1-2H3/t15-,16?,18?,19+,20?,21+,22-,23?,24?,25+/m1/s1.

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

(2S,4S,5R)-2-[(3R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(4-propan-2-yltriazol-1-yl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 632.62 g/mol, XLogP of -0.53, 8 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5R)-2-[(3R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(4-propan-2-yltriazol-1-yl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 140942869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).