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Casrn : 91796-88-2

MolName : (1R,2R,3R,4S,5R,6R)-5,6-Dihydroxycyclohexane-1,2,3,4-tetrayl tetrakis[dihydrogen (phosphate)]--ammonia (1/1)

MolecularFormula : C6H16O18P4.H3N

Smiles : O[C@H]([C@H]([C@@H]([C@H]([C@@H]1OP(O)(O)=O)OP(O)(O)=O)OP(O)(O)=O)O)[C@H]1OP(O)(O)=O.N

InChI : InChI=1S/C6H16O18P4.H3N/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11;/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20);1H3/t1-,2-,3-,4+,5+,6+;/m0./s1

InChIK : MPALWCVIGLCHDH-RUTWWFLHSA-N

CanonicalSyTyLFy : 43f2d2ac4c7c0e00

TotalMolweight : 517.102

Molweight : 500.071

MonoisotopicMass : 499.928718

CLogP : -16.036

CLogS : 6.564

H Acceptors : 18

H Donors : 10

TotalSurfaceArea : 273.58

Relative PSA : 0.87389

PolarSurfaceArea : 346.74

Druglikeness : -19.112

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.35714

Molecula Flexibility : 0.49885

Molecular Complexity : 0.91853

Fragments : 2

Non HAtoms : 28

NonCHAtoms : 22

Electronegative Atoms : 22

StereoCenters : 6

Rotatable Bond : 8

Rings Closures : 1

Small Rings : 1

Sp3Atoms : 24

Symmetricatoms : 4

AcidicOxygens : 8

StereoCon : this enantiomer