[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-azido-5-(benzylamino)oxan-2-yl]methyl acetate

C19H24N4O7 — CID 11373507

IUPAC[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-azido-5-(benzylamino)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](N=[N+]=[N-])[C@H](NCc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H24N4O7/c1-11(24)27-10-15-17(28-12(2)25)18(29-13(3)26)16(19(30-15)22-23-20)21-9-14-7-5-4-6-8-14/h4-8,15-19,21H,9-10H2,1-3H3/t15-,16-,17-,18-,19-/m1/s1
InChIKeyJNWJCNPNZOCBHD-FVVUREQNSA-N
MW420.42 g/mol
LogP1.61
Rot. Bonds8

About [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-azido-5-(benzylamino)oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-azido-5-(benzylamino)oxan-2-yl]methyl acetate (PubChem CID 11373507) has the molecular formula C19H24N4O7 and a molecular weight of 420.42 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-azido-5-(benzylamino)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-azido-5-(benzylamino)oxan-2-yl]methyl acetate
PubChem CID11373507
Molecular FormulaC19H24N4O7
Molecular Weight420.42 g/mol
Exact Mass420.16
IUPAC Name[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-azido-5-(benzylamino)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](N=[N+]=[N-])[C@H](NCc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H24N4O7/c1-11(24)27-10-15-17(28-12(2)25)18(29-13(3)26)16(19(30-15)22-23-20)21-9-14-7-5-4-6-8-14/h4-8,15-19,21H,9-10H2,1-3H3/t15-,16-,17-,18-,19-/m1/s1
InChIKeyJNWJCNPNZOCBHD-FVVUREQNSA-N
XLogP1.61
TPSA148.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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,6R)-3,4-diacetyloxy-5-(benzylamino)-6-methoxyoxan-2-yl]methyl acetate
CID 102073006
[(3aS,5R,6S,7R,7aR)-6,7-diacetyloxy-3-benzyl-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d]triazol-5-yl]methyl acetate
CID 102073008
[(1S,3R,4S,5R,6R)-4,5-diacetyloxy-7-benzyl-2-oxa-7-azabicyclo[4.1.0]heptan-3-yl]methyl acetate
CID 134833642
[(3S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(1S)-1-phenylbut-3-enyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 134971941
[(2S,3R,4R,5S,6R)-4-acetyloxy-6-(benzylamino)-5-fluoro-2-methyloxan-3-yl] acetate
CID 10569080
tert-butyl 2-[[2-[[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]acetyl]-[2-[benzyl-(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]-methylamino]acetate
CID 101099273
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(benzylamino)-6-fluorooxan-2-yl]methyl acetate
CID 132821865
[(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-(benzylamino)ethoxy]ethyl]oxan-2-yl]methyl acetate
CID 12137478
[(3R,4S,5S,6S)-4,5-diacetyloxy-6-[2-(benzylamino)propyl]oxan-3-yl] acetate
CID 58633650
[(2R,3R,5S,6R)-5-[acetyl(benzyl)amino]-3,4-diacetyloxy-6-(ethylaminomethyl)oxan-2-yl]methyl acetate
CID 59985916
(2R,3S,4R,5R)-5,6-bis(benzylamino)-2-(hydroxymethyl)oxane-3,4-diol
CID 70873158
(2R,3S,4R,5S,6R)-5,6-bis(benzylamino)-2-(hydroxymethyl)oxane-3,4-diol
CID 70873168

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-azido-5-(benzylamino)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-azido-5-(benzylamino)oxan-2-yl]methyl acetate (CID 11373507) is [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-azido-5-(benzylamino)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-azido-5-(benzylamino)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-azido-5-(benzylamino)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](N=[N+]=[N-])[C@H](NCc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-azido-5-(benzylamino)oxan-2-yl]methyl acetate?
The InChIKey is JNWJCNPNZOCBHD-FVVUREQNSA-N. The full InChI is InChI=1S/C19H24N4O7/c1-11(24)27-10-15-17(28-12(2)25)18(29-13(3)26)16(19(30-15)22-23-20)21-9-14-7-5-4-6-8-14/h4-8,15-19,21H,9-10H2,1-3H3/t15-,16-,17-,18-,19-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-azido-5-(benzylamino)oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-azido-5-(benzylamino)oxan-2-yl]methyl acetate has a molecular weight of 420.42 g/mol, XLogP of 1.61, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-azido-5-(benzylamino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 11373507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).