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Casrn : 114474-59-8

MolName : Dipotassium 3,5-dideoxy-9-O-{3,5-dideoxy-5-[(1-oxidanidylethylidene)amino]non-2-ulopyranonosyl}-5-[(1-oxidanidylethylidene)amino]non-2-ulopyranosonic acid

MolecularFormula : K.K.C22H34N2O17

Smiles : C/C(/[O-])=N\[C@H]([C@H](C1)O)[C@H]([C@@H]([C@@H](CO[C@@](C[C@@H]2O)(C(O)=O)O[C@@H]([C@@H]([C@@H](CO)O)O)[C@@H]2/N=C(\C)/[O-])O)O)O[C@@]1(C(O)=O)O.[K+].[K+]

InChI : InChI=1S/C22H36N2O17.2K/c1-7(26)23-13-9(28)3-21(38,19(34)35)40-17(13)16(33)12(31)6-39-22(20(36)37)4-10(29)14(24-8(2)27)18(41-22)15(32)11(30)5-25;;/h9-18,25,28-33,38H,3-6H2,1-2H3,(H,23,26)(H,24,27)(H,34,35)(H,36,37);;/q;2*+1/p-2/t9-,10-,11-,12-,13-,14+,15-

InChIK : GWXXDIQADFGQPM-NMVBSERJSA-L

CanonicalSyTyLFy : aec87b02c9dd1316

TotalMolweight : 676.705

Molweight : 598.509

MonoisotopicMass : 598.185753

CLogP : -10.833

CLogS : 0.149

H Acceptors : 19

H Donors : 10

TotalSurfaceArea : 401.88

Relative PSA : 0.59386

PolarSurfaceArea : 334.97

Druglikeness : -5.0855

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.39024

Molecula Flexibility : 0.55689

Molecular Complexity : 0.98867

Fragments : 3

Non HAtoms : 41

NonCHAtoms : 19

Electronegative Atoms : 19

StereoCenters : 12

Rotatable Bond : 12

Rings Closures : 2

Small Rings : 2

Sp3Atoms : 33

AcidicOxygens : 2

StereoCon : this enantiomer