[[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Formula:C10H16N5O13P3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono 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] phosphono hydrogen phosphate |
| MolecularFormula | C10H16N5O13P3 |
| Smiles | Nc1c2ncn([C@@H]([C@@H]3O)O[C@@H](COP(O)(OP(O)(OP(O)(O)=O)=O)=O)[C@@H]3O)c2ncn1 |
| InChI | InChI=1S/C10H16N5O13P3/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)/t4-,6-,7-,10-/m0/s1 |
| InChIK | ZKHQWZAMYRWXGA-DEGSGYPDSA-N |
| TotalMolweight | 507.181 |
| Molweight | 507.181 |
| MonoisotopicMass | 506.995751 |
| CLogP | -10.069 |
| CLogS | 1.407 |
| H Acceptors | 18 |
| H Donors | 7 |
| TotalSurfaceArea | 301.53 |
| Relative PSA | 0.74523 |
| PolarSurfaceArea | 308.56 |
| Druglikeness | -30.411 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51613 |
| Fragments | 1 |
| 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 |
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1 - [[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate | 2 - [[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
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