(1R,2r,3S,4R,6S)-2,3-bis(acetyloxy)-4,6-diazidocyclohexyl acetate

• ChemBase ID: 142992
• Molecular Formular: C12H16N6O6
• Molecular Mass: 340.29204
• Monoisotopic Mass: 340.11313226
• SMILES: CC(=O)O[C@H]1[C@@H](C[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)N=[N+]=[N-])N=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=N[C@@H]1C[C@H](N=[N+]=[N-])[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C12H16N6O6/c1-5(19)22-10-8(15-17-13)4-9(16-18-14)11(23-6(2)20)12(10)24-7(3)21/h8-12H,4H2,1-3H3/t8-,9+,10+,11-,12-
• InChIKey: SQKWPVVWVBKSIG-CSPFCNMYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2r,3S,4R,6S)-2,3-bis(acetyloxy)-4,6-diazidocyclohexyl acetate
• IUPAC Traditional name: (1R,2r,3S,4R,6S)-2,3-bis(acetyloxy)-4,6-diazidocyclohexyl acetate
• Synonyms: (1α,2βb,3α,4β,6β)-4,6-Diazido-1,2,3-cyclohexanetriol triacetate; 2-DOS diazide triacetate; 4t,6t-Diazidocyclohexane-1r,2t,3c-triyl triacetate; Bis(N-diazo)-tris(O-acetyl)-2-deoxystreptamine; (1α,2βb,3α,4β,6β)-4,6-二叠氮基-1,2,3-环己三醇三乙酸酯; 2-DOS 二叠氮三乙酸酯; 4t,6t-二叠氮基环己烷-1r,2t,3c-三基三乙酸酯; 双(N-重氮基)-三(O-乙酰基)-2-去氧链霉胺

Database IDs

• CAS Number: 90852-19-0
• Beilstein Number: 5639286
• PubChem SID: 162237218
• PubChem CID: 15858033

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.35574117
• LogD (pH = 7.4): -0.35574117
• Log P: -0.12764987
• Molar Refractivity: 74.7174 cm^3
• Polarizability: 29.331064 Å^3
• Polar Surface Area: 137.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 18.844036

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97% (HPLC)
• Compostion: carbon, 41.5-43.2%; nitrogen, 24.0-25.4%
• Empirical Formula (Hill Notation): C12H16N6O6

DETAILS

Sigma Aldrich - 714224

Packaging
250 mg in glass bottle