(2R,3R,4S,5R,6S)-4-[4-(1-hydroxycyclohexyl)triazol-1-yl]-2-(hydroxymethyl)-6-methylsulfanyloxane-3,5-diol

C15H25N3O5S — CID 11588522

IUPAC(2R,3R,4S,5R,6S)-4-[4-(1-hydroxycyclohexyl)triazol-1-yl]-2-(hydroxymethyl)-6-methylsulfanyloxane-3,5-diol
SMILESCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(C3(O)CCCCC3)nn2)[C@H]1O
InChIInChI=1S/C15H25N3O5S/c1-24-14-13(21)11(12(20)9(8-19)23-14)18-7-10(16-17-18)15(22)5-3-2-4-6-15/h7,9,11-14,19-22H,2-6,8H2,1H3/t9-,11+,12+,13-,14+/m1/s1
InChIKeyDZZAHGGHQMNKPS-YTLQFRNZSA-N
MW359.45 g/mol
LogP-0.23
Rot. Bonds4

About (2R,3R,4S,5R,6S)-4-[4-(1-hydroxycyclohexyl)triazol-1-yl]-2-(hydroxymethyl)-6-methylsulfanyloxane-3,5-diol

(2R,3R,4S,5R,6S)-4-[4-(1-hydroxycyclohexyl)triazol-1-yl]-2-(hydroxymethyl)-6-methylsulfanyloxane-3,5-diol (PubChem CID 11588522) has the molecular formula C15H25N3O5S and a molecular weight of 359.45 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-4-[4-(1-hydroxycyclohexyl)triazol-1-yl]-2-(hydroxymethyl)-6-methylsulfanyloxane-3,5-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-4-[4-(1-hydroxycyclohexyl)triazol-1-yl]-2-(hydroxymethyl)-6-methylsulfanyloxane-3,5-diol
PubChem CID11588522
Molecular FormulaC15H25N3O5S
Molecular Weight359.45 g/mol
Exact Mass359.15
IUPAC Name(2R,3R,4S,5R,6S)-4-[4-(1-hydroxycyclohexyl)triazol-1-yl]-2-(hydroxymethyl)-6-methylsulfanyloxane-3,5-diol
SMILESCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(C3(O)CCCCC3)nn2)[C@H]1O
InChIInChI=1S/C15H25N3O5S/c1-24-14-13(21)11(12(20)9(8-19)23-14)18-7-10(16-17-18)15(22)5-3-2-4-6-15/h7,9,11-14,19-22H,2-6,8H2,1H3/t9-,11+,12+,13-,14+/m1/s1
InChIKeyDZZAHGGHQMNKPS-YTLQFRNZSA-N
XLogP-0.23
TPSA120.86 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 5-0.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-4-[4-(1-hydroxycyclohexyl)triazol-1-yl]-2-(hydroxymethyl)-6-methylsulfanyloxane-3,5-diol?
The IUPAC name of (2R,3R,4S,5R,6S)-4-[4-(1-hydroxycyclohexyl)triazol-1-yl]-2-(hydroxymethyl)-6-methylsulfanyloxane-3,5-diol (CID 11588522) is (2R,3R,4S,5R,6S)-4-[4-(1-hydroxycyclohexyl)triazol-1-yl]-2-(hydroxymethyl)-6-methylsulfanyloxane-3,5-diol.
What is the SMILES notation for (2R,3R,4S,5R,6S)-4-[4-(1-hydroxycyclohexyl)triazol-1-yl]-2-(hydroxymethyl)-6-methylsulfanyloxane-3,5-diol?
The canonical SMILES for (2R,3R,4S,5R,6S)-4-[4-(1-hydroxycyclohexyl)triazol-1-yl]-2-(hydroxymethyl)-6-methylsulfanyloxane-3,5-diol is CS[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(C3(O)CCCCC3)nn2)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6S)-4-[4-(1-hydroxycyclohexyl)triazol-1-yl]-2-(hydroxymethyl)-6-methylsulfanyloxane-3,5-diol?
The InChIKey is DZZAHGGHQMNKPS-YTLQFRNZSA-N. The full InChI is InChI=1S/C15H25N3O5S/c1-24-14-13(21)11(12(20)9(8-19)23-14)18-7-10(16-17-18)15(22)5-3-2-4-6-15/h7,9,11-14,19-22H,2-6,8H2,1H3/t9-,11+,12+,13-,14+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6S)-4-[4-(1-hydroxycyclohexyl)triazol-1-yl]-2-(hydroxymethyl)-6-methylsulfanyloxane-3,5-diol?
(2R,3R,4S,5R,6S)-4-[4-(1-hydroxycyclohexyl)triazol-1-yl]-2-(hydroxymethyl)-6-methylsulfanyloxane-3,5-diol has a molecular weight of 359.45 g/mol, XLogP of -0.23, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-4-[4-(1-hydroxycyclohexyl)triazol-1-yl]-2-(hydroxymethyl)-6-methylsulfanyloxane-3,5-diol is sourced from PubChem (CID 11588522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).