[(2S,3S)-4-azido-2,3-dihydroxybutyl] dibenzyl phosphate

C18H22N3O6P — CID 126712964

IUPAC[(2S,3S)-4-azido-2,3-dihydroxybutyl] dibenzyl phosphate
SMILES[N-]=[N+]=NC[C@H](O)[C@@H](O)COP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C18H22N3O6P/c19-21-20-11-17(22)18(23)14-27-28(24,25-12-15-7-3-1-4-8-15)26-13-16-9-5-2-6-10-16/h1-10,17-18,22-23H,11-14H2/t17-,18-/m0/s1
InChIKeyDKLVEAOAOMIRNC-ROUUACIJSA-N
MW407.36 g/mol
LogP3.58
Rot. Bonds12

About [(2S,3S)-4-azido-2,3-dihydroxybutyl] dibenzyl phosphate

[(2S,3S)-4-azido-2,3-dihydroxybutyl] dibenzyl phosphate (PubChem CID 126712964) has the molecular formula C18H22N3O6P and a molecular weight of 407.36 g/mol. Its IUPAC name is [(2S,3S)-4-azido-2,3-dihydroxybutyl] dibenzyl phosphate.

Molecular Properties

Compound Name[(2S,3S)-4-azido-2,3-dihydroxybutyl] dibenzyl phosphate
PubChem CID126712964
Molecular FormulaC18H22N3O6P
Molecular Weight407.36 g/mol
Exact Mass407.12
IUPAC Name[(2S,3S)-4-azido-2,3-dihydroxybutyl] dibenzyl phosphate
SMILES[N-]=[N+]=NC[C@H](O)[C@@H](O)COP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C18H22N3O6P/c19-21-20-11-17(22)18(23)14-27-28(24,25-12-15-7-3-1-4-8-15)26-13-16-9-5-2-6-10-16/h1-10,17-18,22-23H,11-14H2/t17-,18-/m0/s1
InChIKeyDKLVEAOAOMIRNC-ROUUACIJSA-N
XLogP3.58
TPSA133.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.36
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-4-azido-2,3-dihydroxybutyl] dibenzyl phosphate?
The IUPAC name of [(2S,3S)-4-azido-2,3-dihydroxybutyl] dibenzyl phosphate (CID 126712964) is [(2S,3S)-4-azido-2,3-dihydroxybutyl] dibenzyl phosphate.
What is the SMILES notation for [(2S,3S)-4-azido-2,3-dihydroxybutyl] dibenzyl phosphate?
The canonical SMILES for [(2S,3S)-4-azido-2,3-dihydroxybutyl] dibenzyl phosphate is [N-]=[N+]=NC[C@H](O)[C@@H](O)COP(=O)(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of [(2S,3S)-4-azido-2,3-dihydroxybutyl] dibenzyl phosphate?
The InChIKey is DKLVEAOAOMIRNC-ROUUACIJSA-N. The full InChI is InChI=1S/C18H22N3O6P/c19-21-20-11-17(22)18(23)14-27-28(24,25-12-15-7-3-1-4-8-15)26-13-16-9-5-2-6-10-16/h1-10,17-18,22-23H,11-14H2/t17-,18-/m0/s1.
What are the key properties of [(2S,3S)-4-azido-2,3-dihydroxybutyl] dibenzyl phosphate?
[(2S,3S)-4-azido-2,3-dihydroxybutyl] dibenzyl phosphate has a molecular weight of 407.36 g/mol, XLogP of 3.58, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-4-azido-2,3-dihydroxybutyl] dibenzyl phosphate is sourced from PubChem (CID 126712964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).