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[(2S,5S)-5-(6-aminopurin-9-yl)-3-(hydroxymethyl)-2-methyl-tetrahydrofuran-3-yl]methanol

PubChem CID: 45102554

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Compound Synonyms (rel)-(2 S,5 S)-9-[4,4-Bis-(hydroxymethyl)-5-methyl-tetrahydro-furan-2-yl]adenine, [(2S,5S)-5-(6-aminopurin-9-yl)-3-(hydroxymethyl)-2-methyl-tetrahydrofuran-3-yl]methanol
Topological Polar Surface Area 119.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 20.0
Isotope Atom Count 0.0
Molecular Complexity 354.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name [(2S,5S)-5-(6-aminopurin-9-yl)-3-(hydroxymethyl)-2-methyloxolan-3-yl]methanol
Prediction Hob 1.0
Xlogp -0.8
Molecular Formula C12H17N5O3
Prediction Swissadme 0.0
Inchi Key DMAFLSPHXHVGDJ-YUMQZZPRSA-N
Fcsp3 0.5833333333333334
Logs -1.872
Rotatable Bond Count 3.0
Logd -0.558
Compound Name [(2S,5S)-5-(6-aminopurin-9-yl)-3-(hydroxymethyl)-2-methyl-tetrahydrofuran-3-yl]methanol
Prediction Hob Swissadme 0.0
Exact Mass 279.133
Formal Charge 0.0
Monoisotopic Mass 279.133
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 279.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -1.21526
Inchi InChI=1S/C12H17N5O3/c1-7-12(3-18,4-19)2-8(20-7)17-6-16-9-10(13)14-5-15-11(9)17/h5-8,18-19H,2-4H2,1H3,(H2,13,14,15)/t7-,8-/m0/s1
Smiles C[C@H]1C(C[C@H](O1)N2C=NC3=C(N=CN=C32)N)(CO)CO
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Abrus Pulchellus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Aesculus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Astragalus Membranaceus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Astragalus Sinicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Benincasa Hispida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Cucurbita Moschata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Cycas Revoluta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Hordeum Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Juglans Regia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Levisticum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Liriope Spicata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Plantago Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Plantago Depressa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Solanum Melongena (Plant) Rel Props:Source_db:cmaup_ingredients
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