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27251-84-9

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Basic Information
CAS No.: 27251-84-9
Name: [(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphonic acid
Article Data: 59
Cas Database
Molecular Structure:
Molecular Structure of 27251-84-9 ([(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphonic acid)
Formula: C6H13O9P
Molecular Weight: 260.138
Synonyms: Mannopyranose,1-(dihydrogen phosphate), D- (8CI);D-Mannopyranose, 1-phosphate;Mannosephosphate;Mannosyl phosphate;
Density: 1.9 g/cm3
Boiling Point: 603 °C at 760 mmHg
Flash Point: 318.5 °C
PSA: 166.72000
LogP: -3.10440
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Specification

The D-Mannopyranose,1-(dihydrogen phosphate), with the CAS registry number 27251-84-9, is also known as 1-O-Phosphono-D-mannopyranose. This chemical's molecular formula is C6H13O9P and molecular weight is 260.1358. What's more, its IUPAC name is called [(3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate. In addition, it is a molecule involved in glycosylation.

Physical properties about D-Mannopyranose,1-(dihydrogen phosphate) are: (1)ACD/LogP: -0.84; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -4.26; (4)ACD/LogD (pH 7.4): -5.18; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 9; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 100.72 Å2; (13)Index of Refraction: 1.606; (14)Molar Refractivity: 47.1 cm3; (15)Molar Volume: 136.4 cm3; (16)Surface Tension: 112.6 dyne/cm; (17)Density: 1.9 g/cm3; (18)Flash Point: 318.5 °C; (19)Enthalpy of Vaporization: 102.9 kJ/mol; (20)Boiling Point: 603 °C at 760 mmHg; (21)Vapour Pressure: 4.68E-17 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=P(O)(OC1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)CO)O
(2) InChI: InChI=1/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6?/m1/s1
(3) InChIKey: HXXFSFRBOHSIMQ-QTVWNMPRBN