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

Formula:C21H29N7O16P3S Mutagenic:none Tumorigenic:none Reproductive Effective:none [[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-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,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3R,4R,5R)-5-(3-carbamothioylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
MolecularFormula	C21H29N7O16P3S
Smiles	NC(c1c[n+]([C@@H]([C@@H]2O)O[C@@H](COP(O)(OP(O)(OC[C@@H]([C@@H]([C@H]3OP(O)(O)=O)O)O[C@H]3n3c4ncnc(N)c4nc3)=O)=O)[C@@H]2O)ccc1)=S
InChI	InChI=1S/C21H28N7O16P3S/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(43-45(32,33)34)14(30)11(42-21)6-40-47(37,38)44-46(35,36)39-5-10-13(29)15(31)20(41-10)27-3-1-2-9(4-27)18(23)48/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,48
InChIK	OJNFDOAQUXJWED-JTDWVUTFSA-O
TotalMolweight	760.482
Molweight	760.482
MonoisotopicMass	760.060439
CLogP	-14.065
CLogS	0.637
H Acceptors	23
H Donors	9
TotalSurfaceArea	476.43
Relative PSA	0.63774
PolarSurfaceArea	409.24
Druglikeness	-33.064
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	thio-amide/urea
Shape Index	0.47917
Fragments	1
Non HAtoms	48
NonCHAtoms	27
Electronegative Atoms	27
StereoCenters	10
Rotatable Bond	13
Rings Closures	5
Small Rings	5
Aromatic Rings	3
Aromatic Atoms	15
Sp3Atoms	27
Symmetricatoms	1
Aromatic Nitrogens	5
BasicNitrogens	1
AcidicOxygens	4
StereoCon	unknown chirality

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

Request More Details | [[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-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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