(2R,3R,4S,5R)-2-[6-[2-[cyclohexyl(methyl)amino]ethyl]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
PubChem CID: 49772392
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| Compound Synonyms | 6-[2-(benzyl(methyl)amino)ethyl]-9-(beta-D-ribofuranosyl)purine, (2R,3R,4S,5R)-2-[6-[2-[cyclohexyl(methyl)amino]ethyl]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol |
|---|---|
| Topological Polar Surface Area | 117.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 509.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3R,4S,5R)-2-[6-[2-[cyclohexyl(methyl)amino]ethyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C19H29N5O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BSLBPEWTGVVIQV-KLICCBINSA-N |
| Fcsp3 | 0.7368421052631579 |
| Logs | -1.343 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.162 |
| Compound Name | (2R,3R,4S,5R)-2-[6-[2-[cyclohexyl(methyl)amino]ethyl]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 391.222 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 391.222 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 391.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0161835428571444 |
| Inchi | InChI=1S/C19H29N5O4/c1-23(12-5-3-2-4-6-12)8-7-13-15-18(21-10-20-13)24(11-22-15)19-17(27)16(26)14(9-25)28-19/h10-12,14,16-17,19,25-27H,2-9H2,1H3/t14-,16-,17-,19-/m1/s1 |
| Smiles | CN(CCC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C4CCCCC4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arachis Hypogaea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Helioscopia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Mallotus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients