[[(2R,3S,4R,5R)-5-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C12H14ClFNO13P3S — CID 10191162

IUPAC[[(2R,3S,4R,5R)-5-(6-chloro-4-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](c2nc3c(F)cc(Cl)cc3s2)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H14ClFNO13P3S/c13-4-1-5(14)8-7(2-4)32-12(15-8)11-10(17)9(16)6(26-11)3-25-30(21,22)28-31(23,24)27-29(18,19)20/h1-2,6,9-11,16-17H,3H2,(H,21,22)(H,23,24)(H2,18,19,20)/t6-,9-,10-,11-/m1/s1
InChIKeyNZDFJQYCJSIIQR-FOBYXSAKSA-N
MW559.68 g/mol
LogP1.59
Rot. Bonds8

About [[(2R,3S,4R,5R)-5-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,4R,5R)-5-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 10191162) has the molecular formula C12H14ClFNO13P3S and a molecular weight of 559.68 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(6-chloro-4-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-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID10191162
Molecular FormulaC12H14ClFNO13P3S
Molecular Weight559.68 g/mol
Exact Mass558.91
IUPAC Name[[(2R,3S,4R,5R)-5-(6-chloro-4-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](c2nc3c(F)cc(Cl)cc3s2)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H14ClFNO13P3S/c13-4-1-5(14)8-7(2-4)32-12(15-8)11-10(17)9(16)6(26-11)3-25-30(21,22)28-31(23,24)27-29(18,19)20/h1-2,6,9-11,16-17H,3H2,(H,21,22)(H,23,24)(H2,18,19,20)/t6-,9-,10-,11-/m1/s1
InChIKeyNZDFJQYCJSIIQR-FOBYXSAKSA-N
XLogP1.59
TPSA222.40 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500559.68
LogP ≤ 51.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [[(2R,3S,4R,5R)-5-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(6-chloro-4-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-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 10191162) is [[(2R,3S,4R,5R)-5-(6-chloro-4-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-(6-chloro-4-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-(6-chloro-4-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](c2nc3c(F)cc(Cl)cc3s2)[C@H](O)[C@@H]1O.
What is the InChIKey of [[(2R,3S,4R,5R)-5-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is NZDFJQYCJSIIQR-FOBYXSAKSA-N. The full InChI is InChI=1S/C12H14ClFNO13P3S/c13-4-1-5(14)8-7(2-4)32-12(15-8)11-10(17)9(16)6(26-11)3-25-30(21,22)28-31(23,24)27-29(18,19)20/h1-2,6,9-11,16-17H,3H2,(H,21,22)(H,23,24)(H2,18,19,20)/t6-,9-,10-,11-/m1/s1.
What are the key properties of [[(2R,3S,4R,5R)-5-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3S,4R,5R)-5-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 559.68 g/mol, XLogP of 1.59, 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-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 10191162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).