1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-(3-nitrophenyl)ethenyl]pyrimidine-2,4-dione
Formula:C17H17N3O7
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-(3-nitrophenyl)ethenyl]pyrimidine-2,4-dione is a drug-like molecule.
| MolName | 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-(3-nitrophenyl)ethenyl]pyrimidine-2,4-dione |
| MolecularFormula | C17H17N3O7 |
| Smiles | [O-][N+](c1cc(/C=C/C(C(N2)=O)=CN(C(C3)OC(CO)C3O)C2=O)ccc1)=O |
| InChI | InChI=1S/C17H17N3O7/c21-9-14-13(22)7-15(27-14)19-8-11(16(23)18-17(19)24)5-4-10-2-1-3-12(6-10)20(25)26/h1-6,8,13-15,21-22H,7,9H2,(H,18,23,24) |
| InChIK | ZJTGMOBMIWLDJM-UHFFFAOYSA-N |
| TotalMolweight | 375.336 |
| Molweight | 375.336 |
| MonoisotopicMass | 375.106652 |
| CLogP | -0.3995 |
| CLogS | -3.114 |
| H Acceptors | 10 |
| H Donors | 3 |
| TotalSurfaceArea | 266.12 |
| Relative PSA | 0.40474 |
| PolarSurfaceArea | 144.92 |
| Druglikeness | -1.0462 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 3 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
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1 - 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-(3-nitrophenyl)ethenyl]pyrimidine-2,4-dione | 2 - 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-(3-nitrophenyl)ethenyl]pyrimidine-2,4-dione
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