(2R,3R,4S,5R,6S)-4-[4-(3-fluorophenyl)triazol-1-yl]-6-[(3R,4R,5S)-5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol

C28H30F2N6O6S — CID 155797740

IUPAC(2R,3R,4S,5R,6S)-4-[4-(3-fluorophenyl)triazol-1-yl]-6-[(3R,4R,5S)-5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol
SMILESCO[C@@H]1[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O
InChIInChI=1S/C28H30F2N6O6S/c1-40-27-24(36-11-20(32-34-36)16-5-3-7-18(30)9-16)26(39)22(12-37)42-28(27)43-23-14-41-13-21(25(23)38)35-10-19(31-33-35)15-4-2-6-17(29)8-15/h2-11,21-28,37-39H,12-14H2,1H3/t21-,22+,23+,24-,25+,26-,27+,28-/m0/s1
InChIKeyZZPPNYSWCRTTQQ-YIQAVPGSSA-N
MW616.65 g/mol
LogP1.85
Rot. Bonds8

About (2R,3R,4S,5R,6S)-4-[4-(3-fluorophenyl)triazol-1-yl]-6-[(3R,4R,5S)-5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol

(2R,3R,4S,5R,6S)-4-[4-(3-fluorophenyl)triazol-1-yl]-6-[(3R,4R,5S)-5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol (PubChem CID 155797740) has the molecular formula C28H30F2N6O6S and a molecular weight of 616.65 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-4-[4-(3-fluorophenyl)triazol-1-yl]-6-[(3R,4R,5S)-5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-4-[4-(3-fluorophenyl)triazol-1-yl]-6-[(3R,4R,5S)-5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol
PubChem CID155797740
Molecular FormulaC28H30F2N6O6S
Molecular Weight616.65 g/mol
Exact Mass616.19
IUPAC Name(2R,3R,4S,5R,6S)-4-[4-(3-fluorophenyl)triazol-1-yl]-6-[(3R,4R,5S)-5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol
SMILESCO[C@@H]1[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O
InChIInChI=1S/C28H30F2N6O6S/c1-40-27-24(36-11-20(32-34-36)16-5-3-7-18(30)9-16)26(39)22(12-37)42-28(27)43-23-14-41-13-21(25(23)38)35-10-19(31-33-35)15-4-2-6-17(29)8-15/h2-11,21-28,37-39H,12-14H2,1H3/t21-,22+,23+,24-,25+,26-,27+,28-/m0/s1
InChIKeyZZPPNYSWCRTTQQ-YIQAVPGSSA-N
XLogP1.85
TPSA149.80 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.65
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze (2R,3R,4S,5R,6S)-4-[4-(3-fluorophenyl)triazol-1-yl]-6-[(3R,4R,5S)-5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-4-[4-(3-fluorophenyl)triazol-1-yl]-6-[(3R,4R,5S)-5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
The IUPAC name of (2R,3R,4S,5R,6S)-4-[4-(3-fluorophenyl)triazol-1-yl]-6-[(3R,4R,5S)-5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol (CID 155797740) is (2R,3R,4S,5R,6S)-4-[4-(3-fluorophenyl)triazol-1-yl]-6-[(3R,4R,5S)-5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R,6S)-4-[4-(3-fluorophenyl)triazol-1-yl]-6-[(3R,4R,5S)-5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
The canonical SMILES for (2R,3R,4S,5R,6S)-4-[4-(3-fluorophenyl)triazol-1-yl]-6-[(3R,4R,5S)-5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol is CO[C@@H]1[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6S)-4-[4-(3-fluorophenyl)triazol-1-yl]-6-[(3R,4R,5S)-5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
The InChIKey is ZZPPNYSWCRTTQQ-YIQAVPGSSA-N. The full InChI is InChI=1S/C28H30F2N6O6S/c1-40-27-24(36-11-20(32-34-36)16-5-3-7-18(30)9-16)26(39)22(12-37)42-28(27)43-23-14-41-13-21(25(23)38)35-10-19(31-33-35)15-4-2-6-17(29)8-15/h2-11,21-28,37-39H,12-14H2,1H3/t21-,22+,23+,24-,25+,26-,27+,28-/m0/s1.
What are the key properties of (2R,3R,4S,5R,6S)-4-[4-(3-fluorophenyl)triazol-1-yl]-6-[(3R,4R,5S)-5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
(2R,3R,4S,5R,6S)-4-[4-(3-fluorophenyl)triazol-1-yl]-6-[(3R,4R,5S)-5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol has a molecular weight of 616.65 g/mol, XLogP of 1.85, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-4-[4-(3-fluorophenyl)triazol-1-yl]-6-[(3R,4R,5S)-5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol is sourced from PubChem (CID 155797740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).