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Casrn : 70285-70-0

MolName : Adenosine 5'-(trihydrogen diphosphate), monopotassium salt

MolecularFormula : K.C10H14N5O10P2

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

InChI : InChI=1S/C10H14N5O10P2.K/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20;/h2-4,6-7,10,17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20);/q-1;+1/t4-,6-,7+,10+;/m1./s1

InChIK : YGYVXAGQLQDNRF-GWTUSTGNSA-N

CanonicalSyTyLFy : 7a3213b78ecce225

TotalMolweight : 465.292

Molweight : 426.194

MonoisotopicMass : 426.021594

CLogP : -9.6875

CLogS : 0.331

H Acceptors : 15

H Donors : 5

TotalSurfaceArea : 262.59

Relative PSA : 0.70745

PolarSurfaceArea : 255.05

Druglikeness : -26.407

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.51852

Molecula Flexibility : 0.52593

Molecular Complexity : 0.89613

Fragments : 2

Non HAtoms : 27

NonCHAtoms : 17

Electronegative Atoms : 17

StereoCenters : 5

Rotatable Bond : 6

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 9

Sp3Atoms : 15

Symmetricatoms : 1

Aromatic Nitrogens : 4

BasicNitrogens : 1

AcidicOxygens : 3

StereoCon : unknown chirality