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

C20H23F3N6O6S — CID 166634452

IUPAC(2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-azido-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](N=[N+]=[N-])[C@H]1O
InChIInChI=1S/C20H23F3N6O6S/c1-33-19-16(29-4-11(26-28-29)8-2-9(21)15(23)10(22)3-8)18(32)13(5-30)35-20(19)36-14-7-34-6-12(17(14)31)25-27-24/h2-4,12-14,16-20,30-32H,5-7H2,1H3/t12-,13+,14+,16-,17+,18-,19+,20-/m0/s1
InChIKeyJNFKVLCCOXILRM-QRIZHPKHSA-N
MW532.50 g/mol
LogP1.17
Rot. Bonds7

About (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-azido-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-azido-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (PubChem CID 166634452) has the molecular formula C20H23F3N6O6S and a molecular weight of 532.50 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-azido-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-azido-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
PubChem CID166634452
Molecular FormulaC20H23F3N6O6S
Molecular Weight532.50 g/mol
Exact Mass532.14
IUPAC Name(2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-azido-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](N=[N+]=[N-])[C@H]1O
InChIInChI=1S/C20H23F3N6O6S/c1-33-19-16(29-4-11(26-28-29)8-2-9(21)15(23)10(22)3-8)18(32)13(5-30)35-20(19)36-14-7-34-6-12(17(14)31)25-27-24/h2-4,12-14,16-20,30-32H,5-7H2,1H3/t12-,13+,14+,16-,17+,18-,19+,20-/m0/s1
InChIKeyJNFKVLCCOXILRM-QRIZHPKHSA-N
XLogP1.17
TPSA167.85 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.50
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-azido-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-azido-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-azido-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (CID 166634452) is (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-azido-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-azido-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-azido-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](N=[N+]=[N-])[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-azido-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The InChIKey is JNFKVLCCOXILRM-QRIZHPKHSA-N. The full InChI is InChI=1S/C20H23F3N6O6S/c1-33-19-16(29-4-11(26-28-29)8-2-9(21)15(23)10(22)3-8)18(32)13(5-30)35-20(19)36-14-7-34-6-12(17(14)31)25-27-24/h2-4,12-14,16-20,30-32H,5-7H2,1H3/t12-,13+,14+,16-,17+,18-,19+,20-/m0/s1.
What are the key properties of (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-azido-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-azido-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 532.50 g/mol, XLogP of 1.17, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-azido-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 166634452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).