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Casrn : 3254-39-5

MolName : Dipotassium 9-[5-O-(hydroxyphosphinato)pentofuranosyl]-2-imino-3,9-dihydro-2H-purin-6-olate

MolecularFormula : K.K.C10H12N5O8P

Smiles : N=C(Nc1c2ncn1[C@@H]([C@@H]1O)O[C@H](COP([O-])(O)=O)[C@H]1O)N=C2[O-].[K+].[K+]

InChI : InChI=1S/C10H14N5O8P.2K/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21;;/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18);;/q;2*+1/p-2/t3-,5-,6+,9+;;/m1../s1

InChIK : BCQFRUIIFOQGFI-NEJYKRPTSA-L

CanonicalSyTyLFy : 9d148e9d7f0835b1

TotalMolweight : 439.402

Molweight : 361.206

MonoisotopicMass : 361.042352

CLogP : -8.963

CLogS : 0.413

H Acceptors : 13

H Donors : 5

TotalSurfaceArea : 230.6

Relative PSA : 0.69944

PolarSurfaceArea : 218.21

Druglikeness : -30.489

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.5

Molecula Flexibility : 0.44568

Molecular Complexity : 0.90777

Fragments : 3

Non HAtoms : 24

NonCHAtoms : 14

Electronegative Atoms : 14

StereoCenters : 5

Rotatable Bond : 4

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 1

Aromatic Atoms : 5

Sp3Atoms : 13

Aromatic Nitrogens : 2

BasicNitrogens : 2

AcidicOxygens : 2

StereoCon : unknown chirality