(4S)-4-(6-aminopurin-9-yl)-5,8-dihydroxy-3,4-dihydro-2H-naphthalen-1-one
PubChem CID: 145975755
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| Compound Synonyms | CHEMBL4202519 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 478.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4S)-4-(6-aminopurin-9-yl)-5,8-dihydroxy-3,4-dihydro-2H-naphthalen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C15H13N5O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YMDZUMYJFIJCRU-ZETCQYMHSA-N |
| Fcsp3 | 0.2 |
| Logs | -4.004 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.171 |
| Compound Name | (4S)-4-(6-aminopurin-9-yl)-5,8-dihydroxy-3,4-dihydro-2H-naphthalen-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 311.102 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 311.102 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 311.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8292748956521745 |
| Inchi | InChI=1S/C15H13N5O3/c16-14-13-15(18-5-17-14)20(6-19-13)7-1-2-9(22)12-10(23)4-3-8(21)11(7)12/h3-7,21,23H,1-2H2,(H2,16,17,18)/t7-/m0/s1 |
| Smiles | C1CC(=O)C2=C(C=CC(=C2[C@H]1N3C=NC4=C(N=CN=C43)N)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Source_db:cmaup_ingredients