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

C27H29F3N8O7S — CID 155797770

IUPAC(2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-4-hydroxy-5-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]oxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
SMILESCOc1ncc(-c2cn([C@H]3COC[C@@H](S[C@@H]4O[C@H](CO)[C@H](O)[C@H](n5cc(-c6cc(F)c(F)c(F)c6)nn5)[C@H]4OC)[C@@H]3O)nn2)cn1
InChIInChI=1S/C27H29F3N8O7S/c1-42-25-22(38-8-16(33-36-38)12-3-14(28)21(30)15(29)4-12)24(41)19(9-39)45-26(25)46-20-11-44-10-18(23(20)40)37-7-17(34-35-37)13-5-31-27(43-2)32-6-13/h3-8,18-20,22-26,39-41H,9-11H2,1-2H3/t18-,19+,20+,22-,23+,24-,25+,26-/m0/s1
InChIKeyGANWIUFHBXBTSI-COQUQQDQSA-N
MW666.64 g/mol
LogP0.79
Rot. Bonds9

About (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-4-hydroxy-5-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]oxan-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)-4-hydroxy-5-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]oxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (PubChem CID 155797770) has the molecular formula C27H29F3N8O7S and a molecular weight of 666.64 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-4-hydroxy-5-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]oxan-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)-4-hydroxy-5-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]oxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
PubChem CID155797770
Molecular FormulaC27H29F3N8O7S
Molecular Weight666.64 g/mol
Exact Mass666.18
IUPAC Name(2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-4-hydroxy-5-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]oxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
SMILESCOc1ncc(-c2cn([C@H]3COC[C@@H](S[C@@H]4O[C@H](CO)[C@H](O)[C@H](n5cc(-c6cc(F)c(F)c(F)c6)nn5)[C@H]4OC)[C@@H]3O)nn2)cn1
InChIInChI=1S/C27H29F3N8O7S/c1-42-25-22(38-8-16(33-36-38)12-3-14(28)21(30)15(29)4-12)24(41)19(9-39)45-26(25)46-20-11-44-10-18(23(20)40)37-7-17(34-35-37)13-5-31-27(43-2)32-6-13/h3-8,18-20,22-26,39-41H,9-11H2,1-2H3/t18-,19+,20+,22-,23+,24-,25+,26-/m0/s1
InChIKeyGANWIUFHBXBTSI-COQUQQDQSA-N
XLogP0.79
TPSA184.81 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.64
LogP ≤ 50.79
H-Bond Donors ≤ 53
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)-4-hydroxy-5-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]oxan-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)-4-hydroxy-5-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]oxan-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)-4-hydroxy-5-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]oxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (CID 155797770) is (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-4-hydroxy-5-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]oxan-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)-4-hydroxy-5-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]oxan-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)-4-hydroxy-5-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]oxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is COc1ncc(-c2cn([C@H]3COC[C@@H](S[C@@H]4O[C@H](CO)[C@H](O)[C@H](n5cc(-c6cc(F)c(F)c(F)c6)nn5)[C@H]4OC)[C@@H]3O)nn2)cn1.
What is the InChIKey of (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-4-hydroxy-5-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]oxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The InChIKey is GANWIUFHBXBTSI-COQUQQDQSA-N. The full InChI is InChI=1S/C27H29F3N8O7S/c1-42-25-22(38-8-16(33-36-38)12-3-14(28)21(30)15(29)4-12)24(41)19(9-39)45-26(25)46-20-11-44-10-18(23(20)40)37-7-17(34-35-37)13-5-31-27(43-2)32-6-13/h3-8,18-20,22-26,39-41H,9-11H2,1-2H3/t18-,19+,20+,22-,23+,24-,25+,26-/m0/s1.
What are the key properties of (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-4-hydroxy-5-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]oxan-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)-4-hydroxy-5-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]oxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol has a molecular weight of 666.64 g/mol, XLogP of 0.79, 9 rotatable bonds, 3 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)-4-hydroxy-5-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]oxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is sourced from PubChem (CID 155797770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).