[(3S)-3-amino-3-carboxypropyl]-[[(2R,3R)-2-(6-aminopurin-9-yl)-3-hydroxy-2,3-dihydrofuran-5-yl]methyl]-methylsulfanium
PubChem CID: 100991253
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| Topological Polar Surface Area | 163.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 552.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(3S)-3-amino-3-carboxypropyl]-[[(2R,3R)-2-(6-aminopurin-9-yl)-3-hydroxy-2,3-dihydrofuran-5-yl]methyl]-methylsulfanium |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | -3.5 |
| Is Pains | False |
| Molecular Formula | C15H21N6O4S+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | MHBGWOSNAWVXRM-LVQBUPBMSA-O |
| Fcsp3 | 0.4666666666666667 |
| Rotatable Bond Count | 7.0 |
| Compound Name | [(3S)-3-amino-3-carboxypropyl]-[[(2R,3R)-2-(6-aminopurin-9-yl)-3-hydroxy-2,3-dihydrofuran-5-yl]methyl]-methylsulfanium |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 381.134 |
| Formal Charge | 1.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 381.134 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 381.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.22483055384615291 |
| Inchi | InChI=1S/C15H20N6O4S/c1-26(3-2-9(16)15(23)24)5-8-4-10(22)14(25-8)21-7-20-11-12(17)18-6-19-13(11)21/h4,6-7,9-10,14,22H,2-3,5,16H2,1H3,(H2-,17,18,19,23,24)/p+1/t9-,10+,14+,26?/m0/s1 |
| Smiles | C[S+](CC[C@@H](C(=O)O)N)CC1=C[C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Maytenus Hookeri (Plant) Rel Props:Source_db:cmaup_ingredients