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Casrn : 29622-22-8

MolName : Adenosine 5'-(tetrahydrogen triphosphate), potassium salt

MolecularFormula : K.C10H15N5O13P3

Smiles : Nc1c2ncn([C@@H]([C@@H]3O)O[C@H](COP(O)(OP(O)(OP([O-])(O)=O)=O)=O)[C@H]3O)c2ncn1.[K+]

InChI : InChI=1S/C10H16N5O13P3.K/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20);/q;+1/p-1/t4-,6-,7+,10+;/m1./s1

InChIK : FCTRVTQZOUKUIV-GWTUSTGNSA-M

CanonicalSyTyLFy : e64234217536fb78

TotalMolweight : 545.271

Molweight : 506.173

MonoisotopicMass : 505.987926

CLogP : -11.317

CLogS : 1.407

H Acceptors : 18

H Donors : 6

TotalSurfaceArea : 302.71

Relative PSA : 0.74623

PolarSurfaceArea : 311.39

Druglikeness : -36.989

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.51613

Molecula Flexibility : 0.60879

Molecular Complexity : 0.90876

Fragments : 2

Non HAtoms : 31

NonCHAtoms : 21

Electronegative Atoms : 21

StereoCenters : 7

Rotatable Bond : 8

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 9

Sp3Atoms : 18

Aromatic Nitrogens : 4

BasicNitrogens : 1

AcidicOxygens : 4

StereoCon : unknown chirality