(2S,3S,4R,5S)-2-[6-amino-8-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Formula:C15H17N7O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2S,3S,4R,5S)-2-[6-amino-8-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is not a drug-like molecule.
| MolName | (2S,3S,4R,5S)-2-[6-amino-8-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol |
| MolecularFormula | C15H17N7O4S |
| Smiles | Nc1ncnc2c1nc(N/N=C\c1cccs1)n2[C@H]([C@H]1O)O[C@@H](CO)[C@@H]1O |
| InChI | InChI=1S/C15H17N7O4S/c16-12-9-13(18-6-17-12)22(14-11(25)10(24)8(5-23)26-14)15(20-9)21-19-4-7-2-1-3-27-7/h1-4,6,8,10-11,14,23-25H,5H2,(H,20,21)(H2,16,17,18)/t8-,10-,11+,14+/m1/s1 |
| InChIK | YUVTUYJOQQZKEH-GJTWSCIVSA-N |
| TotalMolweight | 391.411 |
| Molweight | 391.411 |
| MonoisotopicMass | 391.106273 |
| CLogP | 1.6778 |
| CLogS | -4.139 |
| H Acceptors | 11 |
| H Donors | 5 |
| TotalSurfaceArea | 273.09 |
| Relative PSA | 0.54077 |
| PolarSurfaceArea | 192.17 |
| Druglikeness | 3.1748 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.48148 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| StereoCenters | 4 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 14 |
| Sp3Atoms | 9 |
| Aromatic Nitrogens | 4 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (2S,3S,4R,5S)-2-[6-amino-8-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol | 2 - (2S,3S,4R,5S)-2-[6-amino-8-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
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