(E)-2-methyl-4-[(2-tritio-7H-purin-6-yl)amino]but-2-en-1-ol
PubChem CID: 10585075
Connections displayed (default: 10).
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| Topological Polar Surface Area | 86.7 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 1.0 |
| Molecular Complexity | 258.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-2-methyl-4-[(2-tritio-7H-purin-6-yl)amino]but-2-en-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C10H13N5O |
| Prediction Swissadme | 1.0 |
| Inchi Key | UZKQTCBAMSWPJD-FRYXPXEPSA-N |
| Fcsp3 | 0.3 |
| Logs | -2.643 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.002 |
| Compound Name | (E)-2-methyl-4-[(2-tritio-7H-purin-6-yl)amino]but-2-en-1-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 221.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 221.12 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 221.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.7861375055236 |
| Inchi | InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+/i6T |
| Smiles | [3H]C1=NC2=C(C(=N1)NC/C=C(\C)/CO)NC=N2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cannabis Sativa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cucurbita Pepo (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lablab Niger (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Mercurialis Annua (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients