[(2R,3R,4R,5R)-5-(5-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C12H13FNO7PS — CID 57453655

IUPAC[(2R,3R,4R,5R)-5-(5-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESO=P(O)(O)OC[C@H]1O[C@@H](c2nc3cc(F)ccc3s2)[C@H](O)[C@H]1O
InChIInChI=1S/C12H13FNO7PS/c13-5-1-2-8-6(3-5)14-12(23-8)11-10(16)9(15)7(21-11)4-20-22(17,18)19/h1-3,7,9-11,15-16H,4H2,(H2,17,18,19)/t7-,9+,10-,11-/m1/s1
InChIKeyWEBRGNKKIFBQAR-APHKKCJPSA-N
MW365.28 g/mol
LogP0.71
Rot. Bonds4

About [(2R,3R,4R,5R)-5-(5-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3R,4R,5R)-5-(5-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 57453655) has the molecular formula C12H13FNO7PS and a molecular weight of 365.28 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(5-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(5-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID57453655
Molecular FormulaC12H13FNO7PS
Molecular Weight365.28 g/mol
Exact Mass365.01
IUPAC Name[(2R,3R,4R,5R)-5-(5-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESO=P(O)(O)OC[C@H]1O[C@@H](c2nc3cc(F)ccc3s2)[C@H](O)[C@H]1O
InChIInChI=1S/C12H13FNO7PS/c13-5-1-2-8-6(3-5)14-12(23-8)11-10(16)9(15)7(21-11)4-20-22(17,18)19/h1-3,7,9-11,15-16H,4H2,(H2,17,18,19)/t7-,9+,10-,11-/m1/s1
InChIKeyWEBRGNKKIFBQAR-APHKKCJPSA-N
XLogP0.71
TPSA129.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.28
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(5-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3R,4R,5R)-5-(5-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 57453655) is [(2R,3R,4R,5R)-5-(5-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(5-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(5-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is O=P(O)(O)OC[C@H]1O[C@@H](c2nc3cc(F)ccc3s2)[C@H](O)[C@H]1O.
What is the InChIKey of [(2R,3R,4R,5R)-5-(5-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is WEBRGNKKIFBQAR-APHKKCJPSA-N. The full InChI is InChI=1S/C12H13FNO7PS/c13-5-1-2-8-6(3-5)14-12(23-8)11-10(16)9(15)7(21-11)4-20-22(17,18)19/h1-3,7,9-11,15-16H,4H2,(H2,17,18,19)/t7-,9+,10-,11-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(5-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3R,4R,5R)-5-(5-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 365.28 g/mol, XLogP of 0.71, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(5-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 57453655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).