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

C26H26F4N8O6S — CID 155797794

IUPAC(2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-(5-fluoropyrimidin-2-yl)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(-c3ncc(F)cn3)nn2)[C@H]1O
InChIInChI=1S/C26H26F4N8O6S/c1-42-24-21(38-6-15(33-36-38)11-2-13(28)20(30)14(29)3-11)23(41)18(8-39)44-26(24)45-19-10-43-9-17(22(19)40)37-7-16(34-35-37)25-31-4-12(27)5-32-25/h2-7,17-19,21-24,26,39-41H,8-10H2,1H3/t17-,18+,19+,21-,22+,23-,24+,26-/m0/s1
InChIKeyAVSFAZMKTRMYHF-LXAWSSJBSA-N
MW654.60 g/mol
LogP0.92
Rot. Bonds8

About (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-(5-fluoropyrimidin-2-yl)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-(5-fluoropyrimidin-2-yl)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 155797794) has the molecular formula C26H26F4N8O6S and a molecular weight of 654.60 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-(5-fluoropyrimidin-2-yl)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-(5-fluoropyrimidin-2-yl)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 CID155797794
Molecular FormulaC26H26F4N8O6S
Molecular Weight654.60 g/mol
Exact Mass654.16
IUPAC Name(2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-(5-fluoropyrimidin-2-yl)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(-c3ncc(F)cn3)nn2)[C@H]1O
InChIInChI=1S/C26H26F4N8O6S/c1-42-24-21(38-6-15(33-36-38)11-2-13(28)20(30)14(29)3-11)23(41)18(8-39)44-26(24)45-19-10-43-9-17(22(19)40)37-7-16(34-35-37)25-31-4-12(27)5-32-25/h2-7,17-19,21-24,26,39-41H,8-10H2,1H3/t17-,18+,19+,21-,22+,23-,24+,26-/m0/s1
InChIKeyAVSFAZMKTRMYHF-LXAWSSJBSA-N
XLogP0.92
TPSA175.58 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.60
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-(5-fluoropyrimidin-2-yl)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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Related Compounds

CID 155797796
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CID 155797766
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CID 155797774
CID 155797774
CID 155797775
CID 155797775
CID 155797784
CID 155797784
CID 155797792
CID 155797792
CID 155797793
CID 155797793
CID 155797795
CID 155797795
CID 76325318
CID 76325318
CID 76325328
CID 76325328

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-(5-fluoropyrimidin-2-yl)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-(5-fluoropyrimidin-2-yl)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 155797794) is (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-(5-fluoropyrimidin-2-yl)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-(5-fluoropyrimidin-2-yl)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-(5-fluoropyrimidin-2-yl)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(-c3ncc(F)cn3)nn2)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-(5-fluoropyrimidin-2-yl)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 AVSFAZMKTRMYHF-LXAWSSJBSA-N. The full InChI is InChI=1S/C26H26F4N8O6S/c1-42-24-21(38-6-15(33-36-38)11-2-13(28)20(30)14(29)3-11)23(41)18(8-39)44-26(24)45-19-10-43-9-17(22(19)40)37-7-16(34-35-37)25-31-4-12(27)5-32-25/h2-7,17-19,21-24,26,39-41H,8-10H2,1H3/t17-,18+,19+,21-,22+,23-,24+,26-/m0/s1.
What are the key properties of (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-(5-fluoropyrimidin-2-yl)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-(5-fluoropyrimidin-2-yl)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 654.60 g/mol, XLogP of 0.92, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-(5-fluoropyrimidin-2-yl)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 155797794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).