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

C27H27ClF3N7O6S — CID 155797788

IUPAC(2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-(2-chloro-4-pyridinyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-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(-c3ccnc(Cl)c3)nn2)[C@H]1O
InChIInChI=1S/C27H27ClF3N7O6S/c1-42-26-23(38-8-17(34-36-38)13-4-14(29)22(31)15(30)5-13)25(41)19(9-39)44-27(26)45-20-11-43-10-18(24(20)40)37-7-16(33-35-37)12-2-3-32-21(28)6-12/h2-8,18-20,23-27,39-41H,9-11H2,1H3/t18-,19+,20+,23-,24+,25-,26+,27-/m0/s1
InChIKeyYUPVGUIUIVRERF-LWOYYXLGSA-N
MW670.07 g/mol
LogP2.04
Rot. Bonds8

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

(2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-(2-chloro-4-pyridinyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (PubChem CID 155797788) has the molecular formula C27H27ClF3N7O6S and a molecular weight of 670.07 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-(2-chloro-4-pyridinyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-(2-chloro-4-pyridinyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
PubChem CID155797788
Molecular FormulaC27H27ClF3N7O6S
Molecular Weight670.07 g/mol
Exact Mass669.14
IUPAC Name(2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-(2-chloro-4-pyridinyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-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(-c3ccnc(Cl)c3)nn2)[C@H]1O
InChIInChI=1S/C27H27ClF3N7O6S/c1-42-26-23(38-8-17(34-36-38)13-4-14(29)22(31)15(30)5-13)25(41)19(9-39)44-27(26)45-20-11-43-10-18(24(20)40)37-7-16(33-35-37)12-2-3-32-21(28)6-12/h2-8,18-20,23-27,39-41H,9-11H2,1H3/t18-,19+,20+,23-,24+,25-,26+,27-/m0/s1
InChIKeyYUPVGUIUIVRERF-LWOYYXLGSA-N
XLogP2.04
TPSA162.69 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.07
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-(2-chloro-4-pyridinyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The IUPAC name of (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-(2-chloro-4-pyridinyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (CID 155797788) is (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-(2-chloro-4-pyridinyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-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)-6-[(3R,4R,5S)-5-[4-(2-chloro-4-pyridinyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The canonical SMILES for (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-(2-chloro-4-pyridinyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-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(-c3ccnc(Cl)c3)nn2)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-(2-chloro-4-pyridinyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The InChIKey is YUPVGUIUIVRERF-LWOYYXLGSA-N. The full InChI is InChI=1S/C27H27ClF3N7O6S/c1-42-26-23(38-8-17(34-36-38)13-4-14(29)22(31)15(30)5-13)25(41)19(9-39)44-27(26)45-20-11-43-10-18(24(20)40)37-7-16(33-35-37)12-2-3-32-21(28)6-12/h2-8,18-20,23-27,39-41H,9-11H2,1H3/t18-,19+,20+,23-,24+,25-,26+,27-/m0/s1.
What are the key properties of (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-(2-chloro-4-pyridinyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
(2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-(2-chloro-4-pyridinyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol has a molecular weight of 670.07 g/mol, XLogP of 2.04, 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)-6-[(3R,4R,5S)-5-[4-(2-chloro-4-pyridinyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is sourced from PubChem (CID 155797788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).