sodium tetrahydrate (2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2,3,4,5-tetramethyloxan-2-yl hydrogen phosphate

• ChemBase ID: 295231
• Molecular Formular: C10H28NaO13P
• Molecular Mass: 410.285051
• Monoisotopic Mass: 410.11652187
• SMILES: C[C@]1(C(O[C@](C(C1(C)O)(C)O)(C)OP(=O)(O)[O-])CO)O.O.O.O.O.[Na+]
• Canonical SMILES: OCC1O[C@](C)(OP(=O)(O)[O-])C(C([C@]1(C)O)(C)O)(C)O.O.O.O.O.[Na+]
• InChI: InChI=1S/C10H21O9P.Na.4H2O/c1-7(12)6(5-11)18-10(4,19-20(15,16)17)9(3,14)8(7,2)13;;;;;/h6,11-14H,5H2,1-4H3,(H2,15,16,17);;4*1H2/q;+1;;;;/p-1/t6?,7-,8?,9?,10-;;;;;/m1...../s1
• InChIKey: XUTYLKKRUHIGHZ-CFLFAVJSSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium tetrahydrate (2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2,3,4,5-tetramethyloxan-2-yl hydrogen phosphate
• IUPAC Traditional name: sodium tetrahydrate (2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2,3,4,5-tetramethyloxan-2-yl hydrogen phosphate
• Synonyms: alpha-D-Glucose-1-phosphate disodium salt tetrahydrate; α-D-葡萄糖-1-磷酸二钠盐四水合物

Database IDs

• CAS Number: 56401-20-8
• EC Number: 260-154-1
• MDL Number: MFCD00150839
• PubChem SID: 180680762
• PubChem CID: 73995017

CALCULATED PROPERTIES

• Acid pKa: 1.2796365
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -4.3941603
• LogD (pH = 7.4): -5.413063
• Log P: -1.9663125
• Molar Refractivity: 64.611 cm^3
• Polarizability: 26.809675 Å^3
• Polar Surface Area: 159.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 138°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%