(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(R)-(4-hydroxyoxan-4-yl)-(3-methyl-2-pyridinyl)methyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol

C26H29F3N4O6S — CID 156636719

IUPAC(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(R)-(4-hydroxyoxan-4-yl)-(3-methyl-2-pyridinyl)methyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESCc1cccnc1[C@@H](S[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O)C1(O)CCOCC1
InChIInChI=1S/C26H29F3N4O6S/c1-13-3-2-6-30-20(13)24(26(37)4-7-38-8-5-26)40-25-23(36)21(22(35)18(12-34)39-25)33-11-17(31-32-33)14-9-15(27)19(29)16(28)10-14/h2-3,6,9-11,18,21-25,34-37H,4-5,7-8,12H2,1H3/t18-,21+,22+,23-,24-,25+/m1/s1
InChIKeyBMWSZQJBMXPYMP-SUVLSFNQSA-N
MW582.60 g/mol
LogP2.06
Rot. Bonds7

About (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(R)-(4-hydroxyoxan-4-yl)-(3-methyl-2-pyridinyl)methyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(R)-(4-hydroxyoxan-4-yl)-(3-methyl-2-pyridinyl)methyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 156636719) has the molecular formula C26H29F3N4O6S and a molecular weight of 582.60 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(R)-(4-hydroxyoxan-4-yl)-(3-methyl-2-pyridinyl)methyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(R)-(4-hydroxyoxan-4-yl)-(3-methyl-2-pyridinyl)methyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
PubChem CID156636719
Molecular FormulaC26H29F3N4O6S
Molecular Weight582.60 g/mol
Exact Mass582.18
IUPAC Name(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(R)-(4-hydroxyoxan-4-yl)-(3-methyl-2-pyridinyl)methyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESCc1cccnc1[C@@H](S[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O)C1(O)CCOCC1
InChIInChI=1S/C26H29F3N4O6S/c1-13-3-2-6-30-20(13)24(26(37)4-7-38-8-5-26)40-25-23(36)21(22(35)18(12-34)39-25)33-11-17(31-32-33)14-9-15(27)19(29)16(28)10-14/h2-3,6,9-11,18,21-25,34-37H,4-5,7-8,12H2,1H3/t18-,21+,22+,23-,24-,25+/m1/s1
InChIKeyBMWSZQJBMXPYMP-SUVLSFNQSA-N
XLogP2.06
TPSA142.98 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.60
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(R)-(4-hydroxyoxan-4-yl)-(3-methyl-2-pyridinyl)methyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(R)-(4-hydroxyoxan-4-yl)-(3-methyl-2-pyridinyl)methyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The IUPAC name of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(R)-(4-hydroxyoxan-4-yl)-(3-methyl-2-pyridinyl)methyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 156636719) is (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(R)-(4-hydroxyoxan-4-yl)-(3-methyl-2-pyridinyl)methyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.
What is the SMILES notation for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(R)-(4-hydroxyoxan-4-yl)-(3-methyl-2-pyridinyl)methyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The canonical SMILES for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(R)-(4-hydroxyoxan-4-yl)-(3-methyl-2-pyridinyl)methyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is Cc1cccnc1[C@@H](S[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O)C1(O)CCOCC1.
What is the InChIKey of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(R)-(4-hydroxyoxan-4-yl)-(3-methyl-2-pyridinyl)methyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The InChIKey is BMWSZQJBMXPYMP-SUVLSFNQSA-N. The full InChI is InChI=1S/C26H29F3N4O6S/c1-13-3-2-6-30-20(13)24(26(37)4-7-38-8-5-26)40-25-23(36)21(22(35)18(12-34)39-25)33-11-17(31-32-33)14-9-15(27)19(29)16(28)10-14/h2-3,6,9-11,18,21-25,34-37H,4-5,7-8,12H2,1H3/t18-,21+,22+,23-,24-,25+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(R)-(4-hydroxyoxan-4-yl)-(3-methyl-2-pyridinyl)methyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(R)-(4-hydroxyoxan-4-yl)-(3-methyl-2-pyridinyl)methyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 582.60 g/mol, XLogP of 2.06, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(R)-(4-hydroxyoxan-4-yl)-(3-methyl-2-pyridinyl)methyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 156636719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).