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Casrn : 57881-71-7

MolName : (2R,3R,4S,5R)-2-(5-Carbamoylpyridin-1(2H)-yl)-5-({[(2R,3R,4R)-3,4-dihydroxy-1-{[hydroxy(phosphonooxy)phosphoryl]oxy}-5-oxopentan-2-yl]oxy}methyl)-4-hydroxyoxolan-3-olate (non-preferred name)

MolecularFormula : C16H25N2O15P2

Smiles : NC(C(C=CC1)=CN1[C@@H]([C@@H]1[O-])O[C@H](CO[C@H](COP(O)(OP(O)(O)=O)=O)[C@@H]([C@H](C=O)O)O)[C@@H]1O)=O

InChI : InChI=1S/C16H25N2O15P2/c17-15(24)8-2-1-3-18(4-8)16-14(23)13(22)11(32-16)6-30-10(12(21)9(20)5-19)7-31-35(28,29)33-34(25,26)27/h1-2,4-5,9-14,16,20-22H,3,6-7H2,(H2,17,24)(H,28,29)(H2,25,26,27)/q-1/t9-,10+,11+,12+,13-,14-,16-/m0/s1

InChIK : WTOQHWDYEWJHLA-SHJKVBSJSA-N

CanonicalSyTyLFy : 9bc3312b0f102903

TotalMolweight : 547.322

Molweight : 547.322

MonoisotopicMass : 547.073022

CLogP : -12.319

CLogS : 2.772

H Acceptors : 17

H Donors : 7

TotalSurfaceArea : 355.77

Relative PSA : 0.59538

PolarSurfaceArea : 298.52

Druglikeness : -26.605

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.48571

Molecula Flexibility : 0.63363

Molecular Complexity : 0.86492

Fragments : 1

Non HAtoms : 35

NonCHAtoms : 19

Electronegative Atoms : 19

StereoCenters : 8

Rotatable Bond : 13

Rings Closures : 2

Small Rings : 2

Sp3Atoms : 23

Symmetricatoms : 1

Amides : 1

AcidicOxygens : 3

StereoCon : unknown chirality