(2R,3R,4S,5R,6R)-2-(5-bromo-3-pyridinyl)-2-[(2R,3R,4S,5R,6R)-2-(5-bromo-3-pyridinyl)-3,5-dihydroxy-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxan-2-yl]sulfinyl-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-3,5-diol

C38H34Br2F6N8O9S — CID 141498435

About (2R,3R,4S,5R,6R)-2-(5-bromo-3-pyridinyl)-2-[(2R,3R,4S,5R,6R)-2-(5-bromo-3-pyridinyl)-3,5-dihydroxy-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxan-2-yl]sulfinyl-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-3,5-diol

(2R,3R,4S,5R,6R)-2-(5-bromo-3-pyridinyl)-2-[(2R,3R,4S,5R,6R)-2-(5-bromo-3-pyridinyl)-3,5-dihydroxy-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxan-2-yl]sulfinyl-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-3,5-diol (PubChem CID 141498435) has the molecular formula C38H34Br2F6N8O9S and a molecular weight of 1052.60 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-(5-bromo-3-pyridinyl)-2-[(2R,3R,4S,5R,6R)-2-(5-bromo-3-pyridinyl)-3,5-dihydroxy-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxan-2-yl]sulfinyl-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-3,5-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R,6R)-2-(5-bromo-3-pyridinyl)-2-[(2R,3R,4S,5R,6R)-2-(5-bromo-3-pyridinyl)-3,5-dihydroxy-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxan-2-yl]sulfinyl-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-3,5-diol
• PubChem CID: 141498435
• Molecular Formula: C38H34Br2F6N8O9S
• Molecular Weight: 1052.60 g/mol
• Exact Mass: 1050.04
• IUPAC Name: (2R,3R,4S,5R,6R)-2-(5-bromo-3-pyridinyl)-2-[(2R,3R,4S,5R,6R)-2-(5-bromo-3-pyridinyl)-3,5-dihydroxy-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxan-2-yl]sulfinyl-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-3,5-diol
• SMILES: O=S([C@@]1(c2cncc(Br)c2)O[C@H](CO)[C@H](O)[C@H](N2C=C(c3cc(F)c(F)c(F)c3)NN2)[C@H]1O)[C@@]1(c2cncc(Br)c2)O[C@H](CO)[C@H](O)[C@H](N2C=C(c3cc(F)c(F)c(F)c3)NN2)[C@H]1O
• InChI: InChI=1S/C38H34Br2F6N8O9S/c39-19-5-17(7-47-9-19)37(35(59)31(33(57)27(13-55)62-37)53-11-25(49-51-53)15-1-21(41)29(45)22(42)2-15)64(61)38(18-6-20(40)10-48-8-18)36(60)32(34(58)28(14-56)63-38)54-12-26(50-52-54)16-3-23(43)30(46)24(44)4-16/h1-12,27-28,31-36,49-52,55-60H,13-14H2/t27-,28-,31+,32+,33+,34+,35-,36-,37-,38-/m1/s1
• InChIKey: TUHVTVBAJYYYLS-CXODDUDSSA-N
• XLogP: 1.20
• TPSA: 237.29 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.60
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,3R,4S,5R,6R)-2-(5-bromo-3-pyridinyl)-2-[(2R,3R,4S,5R,6R)-2-(5-bromo-3-pyridinyl)-3,5-dihydroxy-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxan-2-yl]sulfinyl-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-3,5-diol (CID 141498435) is (2R,3R,4S,5R,6R)-2-(5-bromo-3-pyridinyl)-2-[(2R,3R,4S,5R,6R)-2-(5-bromo-3-pyridinyl)-3,5-dihydroxy-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxan-2-yl]sulfinyl-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-3,5-diol.

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

The canonical SMILES for (2R,3R,4S,5R,6R)-2-(5-bromo-3-pyridinyl)-2-[(2R,3R,4S,5R,6R)-2-(5-bromo-3-pyridinyl)-3,5-dihydroxy-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxan-2-yl]sulfinyl-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-3,5-diol is O=S([C@@]1(c2cncc(Br)c2)O[C@H](CO)[C@H](O)[C@H](N2C=C(c3cc(F)c(F)c(F)c3)NN2)[C@H]1O)[C@@]1(c2cncc(Br)c2)O[C@H](CO)[C@H](O)[C@H](N2C=C(c3cc(F)c(F)c(F)c3)NN2)[C@H]1O.

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

The InChIKey is TUHVTVBAJYYYLS-CXODDUDSSA-N. The full InChI is InChI=1S/C38H34Br2F6N8O9S/c39-19-5-17(7-47-9-19)37(35(59)31(33(57)27(13-55)62-37)53-11-25(49-51-53)15-1-21(41)29(45)22(42)2-15)64(61)38(18-6-20(40)10-48-8-18)36(60)32(34(58)28(14-56)63-38)54-12-26(50-52-54)16-3-23(43)30(46)24(44)4-16/h1-12,27-28,31-36,49-52,55-60H,13-14H2/t27-,28-,31+,32+,33+,34+,35-,36-,37-,38-/m1/s1.

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

(2R,3R,4S,5R,6R)-2-(5-bromo-3-pyridinyl)-2-[(2R,3R,4S,5R,6R)-2-(5-bromo-3-pyridinyl)-3,5-dihydroxy-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxan-2-yl]sulfinyl-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-3,5-diol has a molecular weight of 1052.60 g/mol, XLogP of 1.20, 10 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R,6R)-2-(5-bromo-3-pyridinyl)-2-[(2R,3R,4S,5R,6R)-2-(5-bromo-3-pyridinyl)-3,5-dihydroxy-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxan-2-yl]sulfinyl-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-3,5-diol is sourced from PubChem (CID 141498435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).