(2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-(4-aminopyrimidin-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

C26H28F3N9O6S — CID 155797774

IUPAC(2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-(4-aminopyrimidin-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(-c3nccc(N)n3)nn2)[C@H]1O
InChIInChI=1S/C26H28F3N9O6S/c1-42-24-21(38-6-14(33-36-38)11-4-12(27)20(29)13(28)5-11)23(41)17(8-39)44-26(24)45-18-10-43-9-16(22(18)40)37-7-15(34-35-37)25-31-3-2-19(30)32-25/h2-7,16-18,21-24,26,39-41H,8-10H2,1H3,(H2,30,31,32)/t16-,17+,18+,21-,22+,23-,24+,26-/m0/s1
InChIKeyXTIIUTQBMPGRDK-KGRZPOHYSA-N
MW651.63 g/mol
LogP0.36
Rot. Bonds8

About (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-(4-aminopyrimidin-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-(4-aminopyrimidin-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 155797774) has the molecular formula C26H28F3N9O6S and a molecular weight of 651.63 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-(4-aminopyrimidin-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-(4-aminopyrimidin-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 CID155797774
Molecular FormulaC26H28F3N9O6S
Molecular Weight651.63 g/mol
Exact Mass651.18
IUPAC Name(2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-(4-aminopyrimidin-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(-c3nccc(N)n3)nn2)[C@H]1O
InChIInChI=1S/C26H28F3N9O6S/c1-42-24-21(38-6-14(33-36-38)11-4-12(27)20(29)13(28)5-11)23(41)17(8-39)44-26(24)45-18-10-43-9-16(22(18)40)37-7-15(34-35-37)25-31-3-2-19(30)32-25/h2-7,16-18,21-24,26,39-41H,8-10H2,1H3,(H2,30,31,32)/t16-,17+,18+,21-,22+,23-,24+,26-/m0/s1
InChIKeyXTIIUTQBMPGRDK-KGRZPOHYSA-N
XLogP0.36
TPSA201.60 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.63
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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-(4-aminopyrimidin-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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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-(4-aminopyrimidin-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-(4-aminopyrimidin-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 155797774) is (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-(4-aminopyrimidin-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-(4-aminopyrimidin-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-(4-aminopyrimidin-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(-c3nccc(N)n3)nn2)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-(4-aminopyrimidin-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 XTIIUTQBMPGRDK-KGRZPOHYSA-N. The full InChI is InChI=1S/C26H28F3N9O6S/c1-42-24-21(38-6-14(33-36-38)11-4-12(27)20(29)13(28)5-11)23(41)17(8-39)44-26(24)45-18-10-43-9-16(22(18)40)37-7-15(34-35-37)25-31-3-2-19(30)32-25/h2-7,16-18,21-24,26,39-41H,8-10H2,1H3,(H2,30,31,32)/t16-,17+,18+,21-,22+,23-,24+,26-/m0/s1.
What are the key properties of (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-(4-aminopyrimidin-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-(4-aminopyrimidin-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 651.63 g/mol, XLogP of 0.36, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-(4-aminopyrimidin-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 155797774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).