(2S,3S,4R,5S,6S)-2-(hydroxymethyl)-6-[4-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethyl]triazol-1-yl]oxane-3,4,5-triol

C15H25N3O10S — CID 44587045

IUPAC(2S,3S,4R,5S,6S)-2-(hydroxymethyl)-6-[4-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethyl]triazol-1-yl]oxane-3,4,5-triol
SMILESOC[C@@H]1O[C@H](n2cc(CS[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H25N3O10S/c19-2-6-8(21)10(23)12(25)14(27-6)18-1-5(16-17-18)4-29-15-13(26)11(24)9(22)7(3-20)28-15/h1,6-15,19-26H,2-4H2/t6-,7+,8+,9-,10+,11-,12-,13+,14-,15-/m0/s1
InChIKeyLFCUJSJBMGCTCP-IKQIEQASSA-N
MW439.44 g/mol
LogP-4.72
Rot. Bonds6

About (2S,3S,4R,5S,6S)-2-(hydroxymethyl)-6-[4-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethyl]triazol-1-yl]oxane-3,4,5-triol

(2S,3S,4R,5S,6S)-2-(hydroxymethyl)-6-[4-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethyl]triazol-1-yl]oxane-3,4,5-triol (PubChem CID 44587045) has the molecular formula C15H25N3O10S and a molecular weight of 439.44 g/mol. Its IUPAC name is (2S,3S,4R,5S,6S)-2-(hydroxymethyl)-6-[4-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethyl]triazol-1-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4R,5S,6S)-2-(hydroxymethyl)-6-[4-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethyl]triazol-1-yl]oxane-3,4,5-triol
PubChem CID44587045
Molecular FormulaC15H25N3O10S
Molecular Weight439.44 g/mol
Exact Mass439.13
IUPAC Name(2S,3S,4R,5S,6S)-2-(hydroxymethyl)-6-[4-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethyl]triazol-1-yl]oxane-3,4,5-triol
SMILESOC[C@@H]1O[C@H](n2cc(CS[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H25N3O10S/c19-2-6-8(21)10(23)12(25)14(27-6)18-1-5(16-17-18)4-29-15-13(26)11(24)9(22)7(3-20)28-15/h1,6-15,19-26H,2-4H2/t6-,7+,8+,9-,10+,11-,12-,13+,14-,15-/m0/s1
InChIKeyLFCUJSJBMGCTCP-IKQIEQASSA-N
XLogP-4.72
TPSA211.01 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500439.44
LogP ≤ 5-4.72
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze (2S,3S,4R,5S,6S)-2-(hydroxymethyl)-6-[4-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethyl]triazol-1-yl]oxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S,6S)-2-(hydroxymethyl)-6-[4-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethyl]triazol-1-yl]oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4R,5S,6S)-2-(hydroxymethyl)-6-[4-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethyl]triazol-1-yl]oxane-3,4,5-triol (CID 44587045) is (2S,3S,4R,5S,6S)-2-(hydroxymethyl)-6-[4-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethyl]triazol-1-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4R,5S,6S)-2-(hydroxymethyl)-6-[4-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethyl]triazol-1-yl]oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4R,5S,6S)-2-(hydroxymethyl)-6-[4-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethyl]triazol-1-yl]oxane-3,4,5-triol is OC[C@@H]1O[C@H](n2cc(CS[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5S,6S)-2-(hydroxymethyl)-6-[4-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethyl]triazol-1-yl]oxane-3,4,5-triol?
The InChIKey is LFCUJSJBMGCTCP-IKQIEQASSA-N. The full InChI is InChI=1S/C15H25N3O10S/c19-2-6-8(21)10(23)12(25)14(27-6)18-1-5(16-17-18)4-29-15-13(26)11(24)9(22)7(3-20)28-15/h1,6-15,19-26H,2-4H2/t6-,7+,8+,9-,10+,11-,12-,13+,14-,15-/m0/s1.
What are the key properties of (2S,3S,4R,5S,6S)-2-(hydroxymethyl)-6-[4-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethyl]triazol-1-yl]oxane-3,4,5-triol?
(2S,3S,4R,5S,6S)-2-(hydroxymethyl)-6-[4-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethyl]triazol-1-yl]oxane-3,4,5-triol has a molecular weight of 439.44 g/mol, XLogP of -4.72, 6 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S,6S)-2-(hydroxymethyl)-6-[4-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethyl]triazol-1-yl]oxane-3,4,5-triol is sourced from PubChem (CID 44587045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).