(2S,3S,4R,5S)-2-[6-amino-8-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Formula:C18H19N7O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2S,3S,4R,5S)-2-[6-amino-8-[(2Z)-2-(1,3-benzodioxol-5-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-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol |
| MolecularFormula | C18H19N7O6 |
| Smiles | Nc1c2nc(N/N=C\c(cc3)cc4c3OCO4)n([C@H]([C@H]3O)O[C@@H](CO)[C@@H]3O)c2ncn1 |
| InChI | InChI=1S/C18H19N7O6/c19-15-12-16(21-6-20-15)25(17-14(28)13(27)11(5-26)31-17)18(23-12)24-22-4-8-1-2-9-10(3-8)30-7-29-9/h1-4,6,11,13-14,17,26-28H,5,7H2,(H,23,24)(H2,19,20,21)/t11-,13+,14+,17-/m0/s1 |
| InChIK | JSYUJLQOWRYIAA-VYHVBIQSSA-N |
| TotalMolweight | 429.392 |
| Molweight | 429.392 |
| MonoisotopicMass | 429.139683 |
| CLogP | 1.9226 |
| CLogS | -4.84 |
| H Acceptors | 13 |
| H Donors | 5 |
| TotalSurfaceArea | 297.41 |
| Relative PSA | 0.49534 |
| PolarSurfaceArea | 182.39 |
| Druglikeness | 1.3281 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| StereoCenters | 4 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 12 |
| Aromatic Nitrogens | 4 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (2S,3S,4R,5S)-2-[6-amino-8-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol | 2 - (2S,3S,4R,5S)-2-[6-amino-8-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
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