(2R,3S,4R,5R,6R)-6-(2-azidoethoxy)-2-(hydroxymethyl)-5-[(4-phenylphenyl)methylamino]oxane-3,4-diol

C21H26N4O5 — CID 101359997

IUPAC(2R,3S,4R,5R,6R)-6-(2-azidoethoxy)-2-(hydroxymethyl)-5-[(4-phenylphenyl)methylamino]oxane-3,4-diol
SMILES[N-]=[N+]=NCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H26N4O5/c22-25-24-10-11-29-21-18(20(28)19(27)17(13-26)30-21)23-12-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,17-21,23,26-28H,10-13H2/t17-,18-,19-,20-,21-/m1/s1
InChIKeySPKOVMASVZNQRN-PFAUGDHASA-N
MW414.46 g/mol
LogP1.58
Rot. Bonds9

About (2R,3S,4R,5R,6R)-6-(2-azidoethoxy)-2-(hydroxymethyl)-5-[(4-phenylphenyl)methylamino]oxane-3,4-diol

(2R,3S,4R,5R,6R)-6-(2-azidoethoxy)-2-(hydroxymethyl)-5-[(4-phenylphenyl)methylamino]oxane-3,4-diol (PubChem CID 101359997) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is (2R,3S,4R,5R,6R)-6-(2-azidoethoxy)-2-(hydroxymethyl)-5-[(4-phenylphenyl)methylamino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6R)-6-(2-azidoethoxy)-2-(hydroxymethyl)-5-[(4-phenylphenyl)methylamino]oxane-3,4-diol
PubChem CID101359997
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name(2R,3S,4R,5R,6R)-6-(2-azidoethoxy)-2-(hydroxymethyl)-5-[(4-phenylphenyl)methylamino]oxane-3,4-diol
SMILES[N-]=[N+]=NCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H26N4O5/c22-25-24-10-11-29-21-18(20(28)19(27)17(13-26)30-21)23-12-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,17-21,23,26-28H,10-13H2/t17-,18-,19-,20-,21-/m1/s1
InChIKeySPKOVMASVZNQRN-PFAUGDHASA-N
XLogP1.58
TPSA139.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[(3-phenylphenyl)methylamino]-6-prop-2-enoxyoxane-3,4-diol
CID 67974628
(2R,3S,4R,5S,6S)-2-(2-azidoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 94855039
(2R,3S,5S)-2-(2-azidoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90070178
2-[(2R,4R,5R)-2-(2-azidoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione
CID 140589424
(3R,4R,5R,6R)-3-(benzylamino)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 11565251
N-[(2R,3R,4R,5R,6R)-2-(2-azidoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;(2R,3R,4S,5S,6R)-2-(2-azidoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 166771598
(2R,3S,5R)-2-(3-azidopropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71167926
(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-6-(2-azidoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10201667
1,1'-biphenyl;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 158276148
N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 6540868
N-[(4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 172641817
N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 11870400

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6R)-6-(2-azidoethoxy)-2-(hydroxymethyl)-5-[(4-phenylphenyl)methylamino]oxane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R,6R)-6-(2-azidoethoxy)-2-(hydroxymethyl)-5-[(4-phenylphenyl)methylamino]oxane-3,4-diol (CID 101359997) is (2R,3S,4R,5R,6R)-6-(2-azidoethoxy)-2-(hydroxymethyl)-5-[(4-phenylphenyl)methylamino]oxane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R,6R)-6-(2-azidoethoxy)-2-(hydroxymethyl)-5-[(4-phenylphenyl)methylamino]oxane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R,6R)-6-(2-azidoethoxy)-2-(hydroxymethyl)-5-[(4-phenylphenyl)methylamino]oxane-3,4-diol is [N-]=[N+]=NCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2R,3S,4R,5R,6R)-6-(2-azidoethoxy)-2-(hydroxymethyl)-5-[(4-phenylphenyl)methylamino]oxane-3,4-diol?
The InChIKey is SPKOVMASVZNQRN-PFAUGDHASA-N. The full InChI is InChI=1S/C21H26N4O5/c22-25-24-10-11-29-21-18(20(28)19(27)17(13-26)30-21)23-12-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,17-21,23,26-28H,10-13H2/t17-,18-,19-,20-,21-/m1/s1.
What are the key properties of (2R,3S,4R,5R,6R)-6-(2-azidoethoxy)-2-(hydroxymethyl)-5-[(4-phenylphenyl)methylamino]oxane-3,4-diol?
(2R,3S,4R,5R,6R)-6-(2-azidoethoxy)-2-(hydroxymethyl)-5-[(4-phenylphenyl)methylamino]oxane-3,4-diol has a molecular weight of 414.46 g/mol, XLogP of 1.58, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6R)-6-(2-azidoethoxy)-2-(hydroxymethyl)-5-[(4-phenylphenyl)methylamino]oxane-3,4-diol is sourced from PubChem (CID 101359997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).