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[[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3R,4R,5R)-5-(3-carbamothioylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

Formula:C21H28N7O13P2S Mutagenic:none Tumorigenic:none Reproductive Effective:none [[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3R,4R,5R)-5-(3-carbamothioylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is not a drug-like molecule.
MolName[[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3R,4R,5R)-5-(3-carbamothioylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
MolecularFormulaC21H28N7O13P2S
SmilesNC(c1c[n+]([C@@H]([C@@H]2O)O[C@@H](COP(O)(OP(O)(OC[C@@H]([C@@H]([C@H]3O)O)O[C@H]3n3c4ncnc(N)c4nc3)=O)=O)[C@@H]2O)ccc1)=S
InChIInChI=1S/C21H27N7O13P2S/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(40-21)6-38-43(35,36)41-42(33,34)37-5-10-13(29)15(31)20(39-10)27-3-1-2-9(4-27)18(23)44/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,44)/p+1/t10-,11+,13-,14
InChIKUQYPZLRUJKCREN-JTDWVUTFSA-O
TotalMolweight680.503
Molweight680.503
MonoisotopicMass680.094107
CLogP-10.821
CLogS-0.943
H Acceptors20
H Donors8
TotalSurfaceArea436.31
Relative PSA0.60443
PolarSurfaceArea352.9
Druglikeness-30.398
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsthio-amide/urea
Shape Index0.52273
Fragments1
Non HAtoms44
NonCHAtoms23
Electronegative Atoms23
StereoCenters10
Rotatable Bond11
Rings Closures5
Small Rings5
Aromatic Rings3
Aromatic Atoms15
Sp3Atoms24
Aromatic Nitrogens5
BasicNitrogens1
AcidicOxygens2
StereoConunknown chirality

Request More Details | [[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3R,4R,5R)-5-(3-carbamothioylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate


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