[(2S,3S,5S)-3-[4-[(2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-tritiooxolan-2-yl]triazol-1-yl]-5-tritiooxolan-2-yl]methanol

C17H31N3O4Si — CID 134836193

IUPAC[(2S,3S,5S)-3-[4-[(2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-tritiooxolan-2-yl]triazol-1-yl]-5-tritiooxolan-2-yl]methanol
SMILES[3H][C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](c2cn([C@H]3C[C@H]([3H])O[C@@H]3CO)nn2)O1
InChIInChI=1S/C17H31N3O4Si/c1-17(2,3)25(4,5)24-14-7-9-23-16(14)12-10-20(19-18-12)13-6-8-22-15(13)11-21/h10,13-16,21H,6-9,11H2,1-5H3/t13-,14-,15+,16+/m0/s1/i8T,9T/t8-,9-,13-,14-,15+,16+
InChIKeyXSUIPRNOUMANBY-WVHUISGISA-N
MW373.55 g/mol
LogP2.45
Rot. Bonds5

About [(2S,3S,5S)-3-[4-[(2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-tritiooxolan-2-yl]triazol-1-yl]-5-tritiooxolan-2-yl]methanol

[(2S,3S,5S)-3-[4-[(2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-tritiooxolan-2-yl]triazol-1-yl]-5-tritiooxolan-2-yl]methanol (PubChem CID 134836193) has the molecular formula C17H31N3O4Si and a molecular weight of 373.55 g/mol. Its IUPAC name is [(2S,3S,5S)-3-[4-[(2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-tritiooxolan-2-yl]triazol-1-yl]-5-tritiooxolan-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3S,5S)-3-[4-[(2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-tritiooxolan-2-yl]triazol-1-yl]-5-tritiooxolan-2-yl]methanol
PubChem CID134836193
Molecular FormulaC17H31N3O4Si
Molecular Weight373.55 g/mol
Exact Mass373.22
IUPAC Name[(2S,3S,5S)-3-[4-[(2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-tritiooxolan-2-yl]triazol-1-yl]-5-tritiooxolan-2-yl]methanol
SMILES[3H][C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](c2cn([C@H]3C[C@H]([3H])O[C@@H]3CO)nn2)O1
InChIInChI=1S/C17H31N3O4Si/c1-17(2,3)25(4,5)24-14-7-9-23-16(14)12-10-20(19-18-12)13-6-8-22-15(13)11-21/h10,13-16,21H,6-9,11H2,1-5H3/t13-,14-,15+,16+/m0/s1/i8T,9T/t8-,9-,13-,14-,15+,16+
InChIKeyXSUIPRNOUMANBY-WVHUISGISA-N
XLogP2.45
TPSA78.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.55
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5S)-3-[4-[(2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-tritiooxolan-2-yl]triazol-1-yl]-5-tritiooxolan-2-yl]methanol?
The IUPAC name of [(2S,3S,5S)-3-[4-[(2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-tritiooxolan-2-yl]triazol-1-yl]-5-tritiooxolan-2-yl]methanol (CID 134836193) is [(2S,3S,5S)-3-[4-[(2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-tritiooxolan-2-yl]triazol-1-yl]-5-tritiooxolan-2-yl]methanol.
What is the SMILES notation for [(2S,3S,5S)-3-[4-[(2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-tritiooxolan-2-yl]triazol-1-yl]-5-tritiooxolan-2-yl]methanol?
The canonical SMILES for [(2S,3S,5S)-3-[4-[(2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-tritiooxolan-2-yl]triazol-1-yl]-5-tritiooxolan-2-yl]methanol is [3H][C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](c2cn([C@H]3C[C@H]([3H])O[C@@H]3CO)nn2)O1.
What is the InChIKey of [(2S,3S,5S)-3-[4-[(2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-tritiooxolan-2-yl]triazol-1-yl]-5-tritiooxolan-2-yl]methanol?
The InChIKey is XSUIPRNOUMANBY-WVHUISGISA-N. The full InChI is InChI=1S/C17H31N3O4Si/c1-17(2,3)25(4,5)24-14-7-9-23-16(14)12-10-20(19-18-12)13-6-8-22-15(13)11-21/h10,13-16,21H,6-9,11H2,1-5H3/t13-,14-,15+,16+/m0/s1/i8T,9T/t8-,9-,13-,14-,15+,16+.
What are the key properties of [(2S,3S,5S)-3-[4-[(2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-tritiooxolan-2-yl]triazol-1-yl]-5-tritiooxolan-2-yl]methanol?
[(2S,3S,5S)-3-[4-[(2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-tritiooxolan-2-yl]triazol-1-yl]-5-tritiooxolan-2-yl]methanol has a molecular weight of 373.55 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5S)-3-[4-[(2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-tritiooxolan-2-yl]triazol-1-yl]-5-tritiooxolan-2-yl]methanol is sourced from PubChem (CID 134836193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).