[(3S,5S,6R)-5-amino-4-azido-2-methyl-6-propan-2-yloxyoxan-3-yl] acetate

C11H20N4O4 — CID 45357382

IUPAC[(3S,5S,6R)-5-amino-4-azido-2-methyl-6-propan-2-yloxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(C)O[C@@H](OC(C)C)[C@@H](N)C1N=[N+]=[N-]
InChIInChI=1S/C11H20N4O4/c1-5(2)17-11-8(12)9(14-15-13)10(6(3)18-11)19-7(4)16/h5-6,8-11H,12H2,1-4H3/t6?,8-,9?,10+,11+/m0/s1
InChIKeyZYZVKUIZFNVVOQ-SEKIMFTDSA-N
MW272.31 g/mol
LogP1.09
Rot. Bonds4

About [(3S,5S,6R)-5-amino-4-azido-2-methyl-6-propan-2-yloxyoxan-3-yl] acetate

[(3S,5S,6R)-5-amino-4-azido-2-methyl-6-propan-2-yloxyoxan-3-yl] acetate (PubChem CID 45357382) has the molecular formula C11H20N4O4 and a molecular weight of 272.31 g/mol. Its IUPAC name is [(3S,5S,6R)-5-amino-4-azido-2-methyl-6-propan-2-yloxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5S,6R)-5-amino-4-azido-2-methyl-6-propan-2-yloxyoxan-3-yl] acetate
PubChem CID45357382
Molecular FormulaC11H20N4O4
Molecular Weight272.31 g/mol
Exact Mass272.15
IUPAC Name[(3S,5S,6R)-5-amino-4-azido-2-methyl-6-propan-2-yloxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(C)O[C@@H](OC(C)C)[C@@H](N)C1N=[N+]=[N-]
InChIInChI=1S/C11H20N4O4/c1-5(2)17-11-8(12)9(14-15-13)10(6(3)18-11)19-7(4)16/h5-6,8-11H,12H2,1-4H3/t6?,8-,9?,10+,11+/m0/s1
InChIKeyZYZVKUIZFNVVOQ-SEKIMFTDSA-N
XLogP1.09
TPSA119.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.09
H-Bond Donors ≤ 51
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(3S,5S,6R)-5-amino-4-azido-2-methyl-6-propan-2-yloxyoxan-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[(2R,3S,4S,5R,6S)-2-acetyloxy-3,5-diazido-6-methyloxan-4-yl] acetate
CID 23249254
[(4S,5S)-2-acetyloxy-5-azido-4,6-dimethyloxan-3-yl] acetate
CID 118933629
[(2R,3R,4S,5R,6S)-3,5-diazido-2-methoxy-6-methyloxan-4-yl] acetate
CID 23249240
[(2S,3R,4S,5S,6R)-4-acetyloxy-5-azido-6-bromo-2-methyloxan-3-yl] acetate
CID 139611925
[(2S,4R,5R)-5-acetyloxy-4-azido-6-methyloxan-2-yl] acetate
CID 71267608
[(3S,6R)-4,5-diacetyloxy-6-azido-2-methyloxan-3-yl] acetate
CID 133118759
[(2S,3R,4S,5S,6S)-4-acetyloxy-5-azido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 101241637
[(3S,6S)-4,6-diacetyloxy-5-azido-3-methyloxan-2-yl]methyl acetate
CID 118352385
[(3R,6R)-3,5,6-triacetyloxy-4-azidooxan-2-yl]methyl acetate
CID 70948130
[(2R,3S,4R,5S)-4-azido-6-(benzenesulfinyl)-5-hydroxy-2-methyloxan-3-yl] acetate
CID 101163260
(2-azido-4,5,6-trimethyloxan-3-yl) acetate
CID 121403642
N-[(2S,3R,5S)-5-azido-6-methyl-2-propan-2-yl-4-propan-2-yloxyoxan-3-yl]acetamide
CID 174181019

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,6R)-5-amino-4-azido-2-methyl-6-propan-2-yloxyoxan-3-yl] acetate?
The IUPAC name of [(3S,5S,6R)-5-amino-4-azido-2-methyl-6-propan-2-yloxyoxan-3-yl] acetate (CID 45357382) is [(3S,5S,6R)-5-amino-4-azido-2-methyl-6-propan-2-yloxyoxan-3-yl] acetate.
What is the SMILES notation for [(3S,5S,6R)-5-amino-4-azido-2-methyl-6-propan-2-yloxyoxan-3-yl] acetate?
The canonical SMILES for [(3S,5S,6R)-5-amino-4-azido-2-methyl-6-propan-2-yloxyoxan-3-yl] acetate is CC(=O)O[C@@H]1C(C)O[C@@H](OC(C)C)[C@@H](N)C1N=[N+]=[N-].
What is the InChIKey of [(3S,5S,6R)-5-amino-4-azido-2-methyl-6-propan-2-yloxyoxan-3-yl] acetate?
The InChIKey is ZYZVKUIZFNVVOQ-SEKIMFTDSA-N. The full InChI is InChI=1S/C11H20N4O4/c1-5(2)17-11-8(12)9(14-15-13)10(6(3)18-11)19-7(4)16/h5-6,8-11H,12H2,1-4H3/t6?,8-,9?,10+,11+/m0/s1.
What are the key properties of [(3S,5S,6R)-5-amino-4-azido-2-methyl-6-propan-2-yloxyoxan-3-yl] acetate?
[(3S,5S,6R)-5-amino-4-azido-2-methyl-6-propan-2-yloxyoxan-3-yl] acetate has a molecular weight of 272.31 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,6R)-5-amino-4-azido-2-methyl-6-propan-2-yloxyoxan-3-yl] acetate is sourced from PubChem (CID 45357382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).