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Tripotassium (1R,3S,4S,6S)-4,5,6-trihydroxycyclohexane-1,2,3-triyl tris[hydrogen (phosphate)]

CAS Number: 348128-32-5
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[O-]P(O)(O[C@H]([C@H](C([C@@H]([C@@H]1OP([O-])(O)=O)O)O)O)C1OP([O-])(O)=O)=O.[K+].[K+].[K+]
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
K.K.K.C6H12O15P3
Molecular Weight
417.068
Drug-likeness
-26.998
CAS
348128-32-5
InChI key
NONANGHAKWRXKQ-PINHUDGOSA-K
SMILES
[O-]P(O)(O[C@H]([C@H](C([C@@H]([C@@H]1OP([O-])(O)=O)O)O)O)C1OP([O-])(O)=O)=O.[K+].[K+].[K+]
ChemrytIQ
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 348128-32-5
Molecule Name Tripotassium (1R,3S,4S,6S)-4,5,6-trihydroxycyclohexane-1,2,3-triyl tris[hydrogen (phosphate)]
Molecular Formula K.K.K.C6H12O15P3
SMILES [O-]P(O)(O[C@H]([C@H](C([C@@H]([C@@H]1OP([O-])(O)=O)O)O)O)C1OP([O-])(O)=O)=O.[K+].[K+].[K+]
InChI InChI=1S/C6H15O15P3.3K/c7-1-2(8)4(19-22(10,11)12)6(21-24(16,17)18)5(3(1)9)20-23(13,14)15;;;/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18);;;/q;3*+1/p-3/t1?,2-,3+,4-,5+,6?;;;
InChI Key NONANGHAKWRXKQ-PINHUDGOSA-K
CanonicalSyTyLFy 7c7c5dbab7160ccb
TotalMolweight 534.362
Molecular Weight 417.068
MonoisotopicMass 416.938911
CLogP -16.535
CLogS 4.984
H Acceptors 15
H Donors 6
TotalSurfaceArea 237
Relative PSA 0.85443
PolarSurfaceArea 298.89
Drug-likeness -26.998
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Shape Index 0.375
Molecula Flexibility 0.5353
Molecular Complexity 0.88922
Fragments 4
Non HAtoms 24
NonCHAtoms 18
Electronegative Atoms 18
StereoCenters 9
Rotatable Bond 6
Rings Closures 1
Small Rings 1
Sp3Atoms 21
AcidicOxygens 6
StereoCon unknown chirality

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