Chemryt - We contribute to the Chemicals, Pharmaceutical & Biotech industry using information technology

Casrn : 42373-41-1

MolName : Dipotassium 9-[5-O-(hydroxy{[hydroxy(phosphonatooxy)phosphoryl]oxy}phosphoryl)pentofuranosyl]-9H-purin-6-amine

MolecularFormula : K.K.C10H14N5O13P3

Smiles : Nc1c2ncn(C(C3O)OC(COP(O)(OP(O)(OP([O-])([O-])=O)=O)=O)C3O)c2ncn1.[K+].[K+]

InChI : InChI=1S/C10H16N5O13P3.2K/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;2*+1/p-2

InChIK : YFPSRAQDZYNYPX-UHFFFAOYSA-L

CanonicalSyTyLFy : ec53711907d27ffe

TotalMolweight : 583.361

Molweight : 505.165

MonoisotopicMass : 504.980101

CLogP : -12.564

CLogS : 1.407

H Acceptors : 18

H Donors : 5

TotalSurfaceArea : 303.89

Relative PSA : 0.74721

PolarSurfaceArea : 314.22

Druglikeness : -37.769

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.51613

Molecula Flexibility : 0.61753

Molecular Complexity : 0.90752

Fragments : 3

Non HAtoms : 31

NonCHAtoms : 21

Electronegative Atoms : 21

StereoCenters : 6

Rotatable Bond : 8

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 9

Sp3Atoms : 18

Symmetricatoms : 1

Aromatic Nitrogens : 4

BasicNitrogens : 1

AcidicOxygens : 4

StereoCon : unknown chirality