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Casrn : 53276-26-9

MolName : (2R)-2-Amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}sulfanyl)butanoic acid (non-preferred name)

MolecularFormula : C14H20N6O5S

Smiles : N[C@H](CCSC[C@H]([C@H]([C@H]1O)O)O[C@H]1n1c2ncnc(N)c2nc1)C(O)=O

InChI : InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7-,9-,10+,13+/m1/s1

InChIK : ZJUKTBDSGOFHSH-MIFZAVLXSA-N

CanonicalSyTyLFy : 8cb3591144753c10

TotalMolweight : 384.416

Molweight : 384.416

MonoisotopicMass : 384.121589

CLogP : -3.851

CLogS : -3.131

H Acceptors : 11

H Donors : 5

TotalSurfaceArea : 264.95

Relative PSA : 0.56671

PolarSurfaceArea : 207.93

Druglikeness : -12.565

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.57692

Molecula Flexibility : 0.48451

Molecular Complexity : 0.88433

Fragments : 1

Non HAtoms : 26

NonCHAtoms : 12

Electronegative Atoms : 12

StereoCenters : 5

Rotatable Bond : 7

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 9

Sp3Atoms : 14

Amines : 1

AlkylAmines : 1

Aromatic Nitrogens : 4

BasicNitrogens : 2

AcidicOxygens : 1

StereoCon : this enantiomer