(2S,5R)-4-[4-(2-fluorophenyl)triazol-1-yl]-2-[(2S)-6-[4-(2-fluorophenyl)triazol-1-yl]-6-hydroxyhexan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol

C28H32F2N6O5S — CID 70833699

IUPAC(2S,5R)-4-[4-(2-fluorophenyl)triazol-1-yl]-2-[(2S)-6-[4-(2-fluorophenyl)triazol-1-yl]-6-hydroxyhexan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
SMILESC[C@@H](CCCC(O)n1cc(-c2ccccc2F)nn1)S[C@@H]1OC(CO)[C@H](O)C(n2cc(-c3ccccc3F)nn2)C1O
InChIInChI=1S/C28H32F2N6O5S/c1-16(7-6-12-24(38)35-13-21(31-33-35)17-8-2-4-10-19(17)29)42-28-27(40)25(26(39)23(15-37)41-28)36-14-22(32-34-36)18-9-3-5-11-20(18)30/h2-5,8-11,13-14,16,23-28,37-40H,6-7,12,15H2,1H3/t16-,23?,24?,25?,26-,27?,28-/m0/s1
InChIKeyZPVAUIOZHHTREB-KPCPMPNSSA-N
MW602.66 g/mol
LogP2.94
Rot. Bonds11

About (2S,5R)-4-[4-(2-fluorophenyl)triazol-1-yl]-2-[(2S)-6-[4-(2-fluorophenyl)triazol-1-yl]-6-hydroxyhexan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol

(2S,5R)-4-[4-(2-fluorophenyl)triazol-1-yl]-2-[(2S)-6-[4-(2-fluorophenyl)triazol-1-yl]-6-hydroxyhexan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 70833699) has the molecular formula C28H32F2N6O5S and a molecular weight of 602.66 g/mol. Its IUPAC name is (2S,5R)-4-[4-(2-fluorophenyl)triazol-1-yl]-2-[(2S)-6-[4-(2-fluorophenyl)triazol-1-yl]-6-hydroxyhexan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

Compound Name(2S,5R)-4-[4-(2-fluorophenyl)triazol-1-yl]-2-[(2S)-6-[4-(2-fluorophenyl)triazol-1-yl]-6-hydroxyhexan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID70833699
Molecular FormulaC28H32F2N6O5S
Molecular Weight602.66 g/mol
Exact Mass602.21
IUPAC Name(2S,5R)-4-[4-(2-fluorophenyl)triazol-1-yl]-2-[(2S)-6-[4-(2-fluorophenyl)triazol-1-yl]-6-hydroxyhexan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
SMILESC[C@@H](CCCC(O)n1cc(-c2ccccc2F)nn1)S[C@@H]1OC(CO)[C@H](O)C(n2cc(-c3ccccc3F)nn2)C1O
InChIInChI=1S/C28H32F2N6O5S/c1-16(7-6-12-24(38)35-13-21(31-33-35)17-8-2-4-10-19(17)29)42-28-27(40)25(26(39)23(15-37)41-28)36-14-22(32-34-36)18-9-3-5-11-20(18)30/h2-5,8-11,13-14,16,23-28,37-40H,6-7,12,15H2,1H3/t16-,23?,24?,25?,26-,27?,28-/m0/s1
InChIKeyZPVAUIOZHHTREB-KPCPMPNSSA-N
XLogP2.94
TPSA151.57 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.66
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-4-[4-(2-fluorophenyl)triazol-1-yl]-2-[(2S)-6-[4-(2-fluorophenyl)triazol-1-yl]-6-hydroxyhexan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
The IUPAC name of (2S,5R)-4-[4-(2-fluorophenyl)triazol-1-yl]-2-[(2S)-6-[4-(2-fluorophenyl)triazol-1-yl]-6-hydroxyhexan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol (CID 70833699) is (2S,5R)-4-[4-(2-fluorophenyl)triazol-1-yl]-2-[(2S)-6-[4-(2-fluorophenyl)triazol-1-yl]-6-hydroxyhexan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol.
What is the SMILES notation for (2S,5R)-4-[4-(2-fluorophenyl)triazol-1-yl]-2-[(2S)-6-[4-(2-fluorophenyl)triazol-1-yl]-6-hydroxyhexan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
The canonical SMILES for (2S,5R)-4-[4-(2-fluorophenyl)triazol-1-yl]-2-[(2S)-6-[4-(2-fluorophenyl)triazol-1-yl]-6-hydroxyhexan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol is C[C@@H](CCCC(O)n1cc(-c2ccccc2F)nn1)S[C@@H]1OC(CO)[C@H](O)C(n2cc(-c3ccccc3F)nn2)C1O.
What is the InChIKey of (2S,5R)-4-[4-(2-fluorophenyl)triazol-1-yl]-2-[(2S)-6-[4-(2-fluorophenyl)triazol-1-yl]-6-hydroxyhexan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is ZPVAUIOZHHTREB-KPCPMPNSSA-N. The full InChI is InChI=1S/C28H32F2N6O5S/c1-16(7-6-12-24(38)35-13-21(31-33-35)17-8-2-4-10-19(17)29)42-28-27(40)25(26(39)23(15-37)41-28)36-14-22(32-34-36)18-9-3-5-11-20(18)30/h2-5,8-11,13-14,16,23-28,37-40H,6-7,12,15H2,1H3/t16-,23?,24?,25?,26-,27?,28-/m0/s1.
What are the key properties of (2S,5R)-4-[4-(2-fluorophenyl)triazol-1-yl]-2-[(2S)-6-[4-(2-fluorophenyl)triazol-1-yl]-6-hydroxyhexan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
(2S,5R)-4-[4-(2-fluorophenyl)triazol-1-yl]-2-[(2S)-6-[4-(2-fluorophenyl)triazol-1-yl]-6-hydroxyhexan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 602.66 g/mol, XLogP of 2.94, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-4-[4-(2-fluorophenyl)triazol-1-yl]-2-[(2S)-6-[4-(2-fluorophenyl)triazol-1-yl]-6-hydroxyhexan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 70833699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).