3'-O-Acetylthymidine
PubChem CID: 464365
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| Compound Synonyms | 21090-30-2, 3'-O-Acetylthymidine, Thymidine, 3'-acetate, CHEMBL266234, (2R,3S,5R)-2-(Hydroxymethyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl acetate, [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate, 3'-O-Acetyl-D-thymidine, C12H16N2O6, MFCD00056059, SCHEMBL265600, 3'-O-Ac-T, IRFKBRPHBYCMQU-IVZWLZJFSA-N, BDBM50375420, NA08376, AC-32259, AS-86253, 3 inverted exclamation marka-O-Acetylthymidine, G77712, (2R,3S,5R)-2-(HYDROXYMETHYL)-5-(5-METHYL-2,4-DIOXO-3H-PYRIMIDIN-1-YL)OXOLAN-3-YL ACETATE, [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-3-yl] acetate |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 475.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P07998 |
| Iupac Name | [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate |
| Prediction Hob | 1.0 |
| Target Id | NPT907 |
| Xlogp | -0.7 |
| Molecular Formula | C12H16N2O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IRFKBRPHBYCMQU-IVZWLZJFSA-N |
| Fcsp3 | 0.5833333333333334 |
| Logs | -1.206 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.344 |
| Compound Name | 3'-O-Acetylthymidine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 284.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.101 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 284.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9321615999999997 |
| Inchi | InChI=1S/C12H16N2O6/c1-6-4-14(12(18)13-11(6)17)10-3-8(19-7(2)16)9(5-15)20-10/h4,8-10,15H,3,5H2,1-2H3,(H,13,17,18)/t8-,9+,10+/m0/s1 |
| Smiles | CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cocculus Pendulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cosmos Bipinnatus (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glycosmis Parviflora (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Phyllanthus Maderaspatensis (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Pimelea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all