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

C11H13ClN3O7P — CID 15613699

IUPAC[(2R,3S,4R,5R)-5-(5-chlorobenzotriazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESO=P(O)(O)OC[C@H]1O[C@@H](n2nnc3cc(Cl)ccc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H13ClN3O7P/c12-5-1-2-7-6(3-5)13-14-15(7)11-10(17)9(16)8(22-11)4-21-23(18,19)20/h1-3,8-11,16-17H,4H2,(H2,18,19,20)/t8-,9-,10-,11-/m1/s1
InChIKeyFKAIOAZELDZTAD-GWOFURMSSA-N
MW365.67 g/mol
LogP-0.19
Rot. Bonds4

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

[(2R,3S,4R,5R)-5-(5-chlorobenzotriazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 15613699) has the molecular formula C11H13ClN3O7P and a molecular weight of 365.67 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(5-chlorobenzotriazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(5-chlorobenzotriazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID15613699
Molecular FormulaC11H13ClN3O7P
Molecular Weight365.67 g/mol
Exact Mass365.02
IUPAC Name[(2R,3S,4R,5R)-5-(5-chlorobenzotriazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESO=P(O)(O)OC[C@H]1O[C@@H](n2nnc3cc(Cl)ccc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H13ClN3O7P/c12-5-1-2-7-6(3-5)13-14-15(7)11-10(17)9(16)8(22-11)4-21-23(18,19)20/h1-3,8-11,16-17H,4H2,(H2,18,19,20)/t8-,9-,10-,11-/m1/s1
InChIKeyFKAIOAZELDZTAD-GWOFURMSSA-N
XLogP-0.19
TPSA147.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.67
LogP ≤ 5-0.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-chlorobenzotriazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-5-(5-chlorobenzotriazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 15613699) is [(2R,3S,4R,5R)-5-(5-chlorobenzotriazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(5-chlorobenzotriazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(5-chlorobenzotriazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is O=P(O)(O)OC[C@H]1O[C@@H](n2nnc3cc(Cl)ccc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(5-chlorobenzotriazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is FKAIOAZELDZTAD-GWOFURMSSA-N. The full InChI is InChI=1S/C11H13ClN3O7P/c12-5-1-2-7-6(3-5)13-14-15(7)11-10(17)9(16)8(22-11)4-21-23(18,19)20/h1-3,8-11,16-17H,4H2,(H2,18,19,20)/t8-,9-,10-,11-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(5-chlorobenzotriazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4R,5R)-5-(5-chlorobenzotriazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 365.67 g/mol, XLogP of -0.19, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(5-chlorobenzotriazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 15613699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).