(2S,3R,4S,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 112622
• Molecular Formular: C18H25NO13
• Molecular Mass: 463.39
• Monoisotopic Mass: 463.13258987
• SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)Oc2ccc(cc2)[N+](=O)[O-])[C@H](O)[C@@H](O)[C@H]1O
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc(cc2)[N+](=O)[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O
• InChI: InChI=1S/C18H25NO13/c20-5-9-11(22)12(23)14(25)18(30-9)32-16-10(6-21)31-17(15(26)13(16)24)29-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2/t9-,10-,11+,12+,13-,14-,15-,16-,17-,18+/m1/s1
• InChIKey: IAYJZWFYUSNIPN-MUKCROHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2S,3R,4S,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: p-NITROPHENYL-β-D-LACTOPYRANOSIDE; Gal1-β-4Glc1-β-PNP; p-Nitrophenyl β-D-Lactopyranoside

Database IDs

• CAS Number: 4419-94-7
• PubChem SID: 162097365
• PubChem CID: 11812612

CALCULATED PROPERTIES

• Acid pKa: 11.934123
• H Acceptors: 13
• H Donor: 7
• LogD (pH = 5.5): -2.4292393
• LogD (pH = 7.4): -2.4292517
• Log P: -2.429239
• Molar Refractivity: 99.9213 cm^3
• Polarizability: 40.460228 Å^3
• Polar Surface Area: 224.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: 1g in 40 ml of 50% DMSO/Water + Heat
• Apperance: White Solid
• Melting Point: 263-265°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

MP Biomedicals - 05224984

MP Biomedicals Rare Chemical collection