(2S,3R,4S,5S,6R)-3-azido-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinane 2-oxide

C32H32N3O5P — CID 70692171

IUPAC(2S,3R,4S,5S,6R)-3-azido-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinane 2-oxide
SMILES[N-]=[N+]=N[C@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[P@@]1(=O)c1ccccc1
InChIInChI=1S/C32H32N3O5P/c33-35-34-32-31(39-23-27-17-9-3-10-18-27)30(38-22-26-15-7-2-8-16-26)29(24-37-21-25-13-5-1-6-14-25)40-41(32,36)28-19-11-4-12-20-28/h1-20,29-32H,21-24H2/t29-,30-,31+,32-,41+/m1/s1
InChIKeyNBFWMJRCAJCJEF-IPMXPHPUSA-N
MW569.60 g/mol
LogP7.01
Rot. Bonds12

About (2S,3R,4S,5S,6R)-3-azido-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinane 2-oxide

(2S,3R,4S,5S,6R)-3-azido-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinane 2-oxide (PubChem CID 70692171) has the molecular formula C32H32N3O5P and a molecular weight of 569.60 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-3-azido-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinane 2-oxide.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-3-azido-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinane 2-oxide
PubChem CID70692171
Molecular FormulaC32H32N3O5P
Molecular Weight569.60 g/mol
Exact Mass569.21
IUPAC Name(2S,3R,4S,5S,6R)-3-azido-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinane 2-oxide
SMILES[N-]=[N+]=N[C@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[P@@]1(=O)c1ccccc1
InChIInChI=1S/C32H32N3O5P/c33-35-34-32-31(39-23-27-17-9-3-10-18-27)30(38-22-26-15-7-2-8-16-26)29(24-37-21-25-13-5-1-6-14-25)40-41(32,36)28-19-11-4-12-20-28/h1-20,29-32H,21-24H2/t29-,30-,31+,32-,41+/m1/s1
InChIKeyNBFWMJRCAJCJEF-IPMXPHPUSA-N
XLogP7.01
TPSA102.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.60
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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,3R,4S,5S,6R)-3-azido-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinane 2-oxide?
The IUPAC name of (2S,3R,4S,5S,6R)-3-azido-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinane 2-oxide (CID 70692171) is (2S,3R,4S,5S,6R)-3-azido-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinane 2-oxide.
What is the SMILES notation for (2S,3R,4S,5S,6R)-3-azido-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinane 2-oxide?
The canonical SMILES for (2S,3R,4S,5S,6R)-3-azido-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinane 2-oxide is [N-]=[N+]=N[C@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[P@@]1(=O)c1ccccc1.
What is the InChIKey of (2S,3R,4S,5S,6R)-3-azido-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinane 2-oxide?
The InChIKey is NBFWMJRCAJCJEF-IPMXPHPUSA-N. The full InChI is InChI=1S/C32H32N3O5P/c33-35-34-32-31(39-23-27-17-9-3-10-18-27)30(38-22-26-15-7-2-8-16-26)29(24-37-21-25-13-5-1-6-14-25)40-41(32,36)28-19-11-4-12-20-28/h1-20,29-32H,21-24H2/t29-,30-,31+,32-,41+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-3-azido-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinane 2-oxide?
(2S,3R,4S,5S,6R)-3-azido-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinane 2-oxide has a molecular weight of 569.60 g/mol, XLogP of 7.01, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-3-azido-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinane 2-oxide is sourced from PubChem (CID 70692171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).