(2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-4-hydroxy-5-[4-(5-methoxypyrimidin-2-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 155797795

IUPAC(2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-4-hydroxy-5-[4-(5-methoxypyrimidin-2-yl)triazol-1-yl]oxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
SMILESCOc1cnc(-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)nc1
InChIInChI=1S/C27H29F3N8O7S/c1-42-13-5-31-26(32-6-13)17-8-37(35-34-17)18-10-44-11-20(23(18)40)46-27-25(43-2)22(24(41)19(9-39)45-27)38-7-16(33-36-38)12-3-14(28)21(30)15(29)4-12/h3-8,18-20,22-25,27,39-41H,9-11H2,1-2H3/t18-,19+,20+,22-,23+,24-,25+,27-/m0/s1
InChIKeyUODPRPZFTXVPTL-LNQQVJPHSA-N
MW666.64 g/mol
LogP0.79
Rot. Bonds9

About (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-4-hydroxy-5-[4-(5-methoxypyrimidin-2-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-(5-methoxypyrimidin-2-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 155797795) 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-(5-methoxypyrimidin-2-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-(5-methoxypyrimidin-2-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 CID155797795
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-(5-methoxypyrimidin-2-yl)triazol-1-yl]oxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
SMILESCOc1cnc(-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)nc1
InChIInChI=1S/C27H29F3N8O7S/c1-42-13-5-31-26(32-6-13)17-8-37(35-34-17)18-10-44-11-20(23(18)40)46-27-25(43-2)22(24(41)19(9-39)45-27)38-7-16(33-36-38)12-3-14(28)21(30)15(29)4-12/h3-8,18-20,22-25,27,39-41H,9-11H2,1-2H3/t18-,19+,20+,22-,23+,24-,25+,27-/m0/s1
InChIKeyUODPRPZFTXVPTL-LNQQVJPHSA-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-(5-methoxypyrimidin-2-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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Related Compounds

CID 155797796
CID 155797796
CID 155797752
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CID 155797770
CID 155797770
CID 155797774
CID 155797774
CID 155797775
CID 155797775
CID 155797784
CID 155797784
CID 155797792
CID 155797792
CID 155797793
CID 155797793
CID 155797794
CID 155797794
CID 166627294
CID 166627294
CID 166634477
CID 166634477
CID 156376608
CID 156376608

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-4-hydroxy-5-[4-(5-methoxypyrimidin-2-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-(5-methoxypyrimidin-2-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 155797795) is (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-4-hydroxy-5-[4-(5-methoxypyrimidin-2-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-(5-methoxypyrimidin-2-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-(5-methoxypyrimidin-2-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 COc1cnc(-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)nc1.
What is the InChIKey of (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-4-hydroxy-5-[4-(5-methoxypyrimidin-2-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 UODPRPZFTXVPTL-LNQQVJPHSA-N. The full InChI is InChI=1S/C27H29F3N8O7S/c1-42-13-5-31-26(32-6-13)17-8-37(35-34-17)18-10-44-11-20(23(18)40)46-27-25(43-2)22(24(41)19(9-39)45-27)38-7-16(33-36-38)12-3-14(28)21(30)15(29)4-12/h3-8,18-20,22-25,27,39-41H,9-11H2,1-2H3/t18-,19+,20+,22-,23+,24-,25+,27-/m0/s1.
What are the key properties of (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-4-hydroxy-5-[4-(5-methoxypyrimidin-2-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-(5-methoxypyrimidin-2-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-(5-methoxypyrimidin-2-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 155797795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).