1-[(2S,3R,4R,5S,6S)-5-azido-4-benzyl-3,4,6-trihydroxyoxan-2-yl]-2-hydroxy-2-phenylethanone

C20H21N3O6 — CID 123482156

IUPAC1-[(2S,3R,4R,5S,6S)-5-azido-4-benzyl-3,4,6-trihydroxyoxan-2-yl]-2-hydroxy-2-phenylethanone
SMILES[N-]=[N+]=N[C@@H]1[C@@H](O)O[C@H](C(=O)C(O)c2ccccc2)[C@@H](O)[C@@]1(O)Cc1ccccc1
InChIInChI=1S/C20H21N3O6/c21-23-22-17-19(27)29-16(15(25)14(24)13-9-5-2-6-10-13)18(26)20(17,28)11-12-7-3-1-4-8-12/h1-10,14,16-19,24,26-28H,11H2/t14?,16-,17-,18-,19+,20-/m1/s1
InChIKeyGFASFMFRRXMMDH-ASCLCNOTSA-N
MW399.40 g/mol
LogP1.02
Rot. Bonds6

About 1-[(2S,3R,4R,5S,6S)-5-azido-4-benzyl-3,4,6-trihydroxyoxan-2-yl]-2-hydroxy-2-phenylethanone

1-[(2S,3R,4R,5S,6S)-5-azido-4-benzyl-3,4,6-trihydroxyoxan-2-yl]-2-hydroxy-2-phenylethanone (PubChem CID 123482156) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is 1-[(2S,3R,4R,5S,6S)-5-azido-4-benzyl-3,4,6-trihydroxyoxan-2-yl]-2-hydroxy-2-phenylethanone.

Molecular Properties

Compound Name1-[(2S,3R,4R,5S,6S)-5-azido-4-benzyl-3,4,6-trihydroxyoxan-2-yl]-2-hydroxy-2-phenylethanone
PubChem CID123482156
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name1-[(2S,3R,4R,5S,6S)-5-azido-4-benzyl-3,4,6-trihydroxyoxan-2-yl]-2-hydroxy-2-phenylethanone
SMILES[N-]=[N+]=N[C@@H]1[C@@H](O)O[C@H](C(=O)C(O)c2ccccc2)[C@@H](O)[C@@]1(O)Cc1ccccc1
InChIInChI=1S/C20H21N3O6/c21-23-22-17-19(27)29-16(15(25)14(24)13-9-5-2-6-10-13)18(26)20(17,28)11-12-7-3-1-4-8-12/h1-10,14,16-19,24,26-28H,11H2/t14?,16-,17-,18-,19+,20-/m1/s1
InChIKeyGFASFMFRRXMMDH-ASCLCNOTSA-N
XLogP1.02
TPSA155.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 51.02
H-Bond Donors ≤ 54
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-[(2S,3R,4S,5S,6S)-3,5-dibenzoyl-4-benzyl-3,4,5,6-tetrahydroxyoxan-2-yl]-2-hydroxy-2-phenylethanone
CID 123835484
(3R,4S,5S,6R)-4-benzyl-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 163366047
1-[(2R,3R,4R,5S,6S)-5-azido-2-(azidomethyl)-4-benzyl-3,4-dihydroxy-6-phenylsulfanyloxan-3-yl]ethanone
CID 123264296
(2R,3R,4R,5R,6R)-3-azido-6-[hydroxy-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxane-2,4,5-triol
CID 56620305
1-[(2R,3R,4R,5S,6S)-3,4-diacetyl-5-benzyl-3,4,5,6-tetrahydroxyoxan-2-yl]-1-hydroxypropan-2-one
CID 90459790
methyl 6-[(2S,3S,4S,5S,6S)-3-azido-5,6-dihydroxy-2-methyl-4-phenylmethoxyoxan-2-yl]hexanoate
CID 139486396
(3S,5R)-4-azido-5-(1-hydroxy-2-phenylmethoxyethyl)oxolane-2,3-diol
CID 58971944
bis((2R,3S,5R,6S)-1-benzylcyclohexane-1,2,3,4,5,6-hexol);dihydrate
CID 139077583
[2-azido-1-(2-azido-1-benzylcyclopentyl)oxycyclopentyl]methylbenzene
CID 141133815
benzyl N-[(1S)-1-[(2S,5R)-5-azido-6-hydroxyoxan-2-yl]ethyl]-N-methylcarbamate
CID 169173217
benzyl N-[(1R)-1-[(2S,5S,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxy-5-hydroxyoxan-2-yl]ethyl]carbamate
CID 164843833
benzyl N-[[(2S,5S,6S)-5-azido-6-hydroxyoxan-2-yl]methyl]-N-benzylcarbamate
CID 164844023

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4R,5S,6S)-5-azido-4-benzyl-3,4,6-trihydroxyoxan-2-yl]-2-hydroxy-2-phenylethanone?
The IUPAC name of 1-[(2S,3R,4R,5S,6S)-5-azido-4-benzyl-3,4,6-trihydroxyoxan-2-yl]-2-hydroxy-2-phenylethanone (CID 123482156) is 1-[(2S,3R,4R,5S,6S)-5-azido-4-benzyl-3,4,6-trihydroxyoxan-2-yl]-2-hydroxy-2-phenylethanone.
What is the SMILES notation for 1-[(2S,3R,4R,5S,6S)-5-azido-4-benzyl-3,4,6-trihydroxyoxan-2-yl]-2-hydroxy-2-phenylethanone?
The canonical SMILES for 1-[(2S,3R,4R,5S,6S)-5-azido-4-benzyl-3,4,6-trihydroxyoxan-2-yl]-2-hydroxy-2-phenylethanone is [N-]=[N+]=N[C@@H]1[C@@H](O)O[C@H](C(=O)C(O)c2ccccc2)[C@@H](O)[C@@]1(O)Cc1ccccc1.
What is the InChIKey of 1-[(2S,3R,4R,5S,6S)-5-azido-4-benzyl-3,4,6-trihydroxyoxan-2-yl]-2-hydroxy-2-phenylethanone?
The InChIKey is GFASFMFRRXMMDH-ASCLCNOTSA-N. The full InChI is InChI=1S/C20H21N3O6/c21-23-22-17-19(27)29-16(15(25)14(24)13-9-5-2-6-10-13)18(26)20(17,28)11-12-7-3-1-4-8-12/h1-10,14,16-19,24,26-28H,11H2/t14?,16-,17-,18-,19+,20-/m1/s1.
What are the key properties of 1-[(2S,3R,4R,5S,6S)-5-azido-4-benzyl-3,4,6-trihydroxyoxan-2-yl]-2-hydroxy-2-phenylethanone?
1-[(2S,3R,4R,5S,6S)-5-azido-4-benzyl-3,4,6-trihydroxyoxan-2-yl]-2-hydroxy-2-phenylethanone has a molecular weight of 399.40 g/mol, XLogP of 1.02, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4R,5S,6S)-5-azido-4-benzyl-3,4,6-trihydroxyoxan-2-yl]-2-hydroxy-2-phenylethanone is sourced from PubChem (CID 123482156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).