[[(2R,3S,4R,5R)-5-(5-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C12H15FNO13P3S — CID 10169708

IUPAC[[(2R,3S,4R,5R)-5-(5-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](c2nc3cc(F)ccc3s2)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H15FNO13P3S/c13-5-1-2-8-6(3-5)14-12(31-8)11-10(16)9(15)7(25-11)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h1-3,7,9-11,15-16H,4H2,(H,20,21)(H,22,23)(H2,17,18,19)/t7-,9-,10-,11-/m1/s1
InChIKeyHUUIYKRAUZLBPZ-QCNRFFRDSA-N
MW525.23 g/mol
LogP0.94
Rot. Bonds8

About [[(2R,3S,4R,5R)-5-(5-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,4R,5R)-5-(5-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 10169708) has the molecular formula C12H15FNO13P3S and a molecular weight of 525.23 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(5-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-5-(5-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID10169708
Molecular FormulaC12H15FNO13P3S
Molecular Weight525.23 g/mol
Exact Mass524.95
IUPAC Name[[(2R,3S,4R,5R)-5-(5-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](c2nc3cc(F)ccc3s2)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H15FNO13P3S/c13-5-1-2-8-6(3-5)14-12(31-8)11-10(16)9(15)7(25-11)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h1-3,7,9-11,15-16H,4H2,(H,20,21)(H,22,23)(H2,17,18,19)/t7-,9-,10-,11-/m1/s1
InChIKeyHUUIYKRAUZLBPZ-QCNRFFRDSA-N
XLogP0.94
TPSA222.40 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500525.23
LogP ≤ 50.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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,3S,4R,5R)-5-(5-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3S,4R,5R)-5-(5-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 10169708) is [[(2R,3S,4R,5R)-5-(5-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,4R,5R)-5-(5-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3S,4R,5R)-5-(5-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](c2nc3cc(F)ccc3s2)[C@H](O)[C@@H]1O.
What is the InChIKey of [[(2R,3S,4R,5R)-5-(5-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is HUUIYKRAUZLBPZ-QCNRFFRDSA-N. The full InChI is InChI=1S/C12H15FNO13P3S/c13-5-1-2-8-6(3-5)14-12(31-8)11-10(16)9(15)7(25-11)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h1-3,7,9-11,15-16H,4H2,(H,20,21)(H,22,23)(H2,17,18,19)/t7-,9-,10-,11-/m1/s1.
What are the key properties of [[(2R,3S,4R,5R)-5-(5-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3S,4R,5R)-5-(5-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 525.23 g/mol, XLogP of 0.94, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-5-(5-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 10169708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).