(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-[4-(oxan-4-yl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

C27H33F3N6O7S — CID 155797760

IUPAC(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-[4-(oxan-4-yl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
SMILESCO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](n2cc(C3CCOCC3)nn2)[C@H]1O
InChIInChI=1S/C27H33F3N6O7S/c1-40-26-23(36-9-18(32-34-36)14-6-15(28)22(30)16(29)7-14)25(39)20(10-37)43-27(26)44-21-12-42-11-19(24(21)38)35-8-17(31-33-35)13-2-4-41-5-3-13/h6-9,13,19-21,23-27,37-39H,2-5,10-12H2,1H3/t19-,20+,21+,23-,24+,25-,26+,27-/m0/s1
InChIKeyCTVAGAFWHVRDAX-ONICRPCBSA-N
MW642.66 g/mol
LogP1.22
Rot. Bonds8

About (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-[4-(oxan-4-yl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-[4-(oxan-4-yl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (PubChem CID 155797760) has the molecular formula C27H33F3N6O7S and a molecular weight of 642.66 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-[4-(oxan-4-yl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-[4-(oxan-4-yl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
PubChem CID155797760
Molecular FormulaC27H33F3N6O7S
Molecular Weight642.66 g/mol
Exact Mass642.21
IUPAC Name(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-[4-(oxan-4-yl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
SMILESCO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](n2cc(C3CCOCC3)nn2)[C@H]1O
InChIInChI=1S/C27H33F3N6O7S/c1-40-26-23(36-9-18(32-34-36)14-6-15(28)22(30)16(29)7-14)25(39)20(10-37)43-27(26)44-21-12-42-11-19(24(21)38)35-8-17(31-33-35)13-2-4-41-5-3-13/h6-9,13,19-21,23-27,37-39H,2-5,10-12H2,1H3/t19-,20+,21+,23-,24+,25-,26+,27-/m0/s1
InChIKeyCTVAGAFWHVRDAX-ONICRPCBSA-N
XLogP1.22
TPSA159.03 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.66
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-[4-(oxan-4-yl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol with MolForge

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Related Compounds

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-(4-pyrimidin-5-yltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 155797796
2-(hydroxymethyl)-6-[4-hydroxy-5-[4-[2-(trifluoromethyl)pyrimidin-5-yl]triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 159959639
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-(4-pyridin-2-yltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 155797775
[3-acetyloxy-6-[5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 166803593
methyl 2-[(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate
CID 162393001
[(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-4-hydroxy-5-[4-(3-hydroxyphenyl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 156654215
[(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-5-[4-(3-chlorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 156654212
methyl 2-[(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-5-azido-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate
CID 162392997
(2R,3R,4S,5R,6R)-6-[[3-(4-aminocyclohexyl)-1,2-oxazol-5-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 164943023
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-[[4-[1-(2-methylphenyl)piperidin-4-yl]triazol-1-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 176862321
(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-phenyltriazol-1-yl)oxane-3,5-diol
CID 140820573
(2R,3R,4S,5R,6R)-6-(3,4-dichlorophenyl)sulfinyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 138544316

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-[4-(oxan-4-yl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The IUPAC name of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-[4-(oxan-4-yl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (CID 155797760) is (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-[4-(oxan-4-yl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-[4-(oxan-4-yl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The canonical SMILES for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-[4-(oxan-4-yl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](n2cc(C3CCOCC3)nn2)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-[4-(oxan-4-yl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The InChIKey is CTVAGAFWHVRDAX-ONICRPCBSA-N. The full InChI is InChI=1S/C27H33F3N6O7S/c1-40-26-23(36-9-18(32-34-36)14-6-15(28)22(30)16(29)7-14)25(39)20(10-37)43-27(26)44-21-12-42-11-19(24(21)38)35-8-17(31-33-35)13-2-4-41-5-3-13/h6-9,13,19-21,23-27,37-39H,2-5,10-12H2,1H3/t19-,20+,21+,23-,24+,25-,26+,27-/m0/s1.
What are the key properties of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-[4-(oxan-4-yl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-[4-(oxan-4-yl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol has a molecular weight of 642.66 g/mol, XLogP of 1.22, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-[4-(oxan-4-yl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is sourced from PubChem (CID 155797760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).