[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-phosphonooxyoxolan-3-yl] dihydrogen phosphate
PubChem CID: 54162515
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| Compound Synonyms | SCHEMBL8325770 |
|---|---|
| Topological Polar Surface Area | 233.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 631.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-phosphonooxyoxolan-3-yl] dihydrogen phosphate |
| Prediction Hob | 0.0 |
| Xlogp | -3.8 |
| Molecular Formula | C10H15N5O10P2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OPKRDZWOEPBNBL-KQYNXXCUSA-N |
| Fcsp3 | 0.5 |
| Logs | -0.461 |
| Rotatable Bond Count | 6.0 |
| Logd | -1.312 |
| Compound Name | [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-phosphonooxyoxolan-3-yl] dihydrogen phosphate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 427.029 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 427.029 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 427.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.04837473333333314 |
| Inchi | InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(25-27(20,21)22)6(4(1-16)23-10)24-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1 |
| Smiles | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O)OP(=O)(O)O)N |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glochidion Zeylanicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sphaeranthus Indicus (Plant) Rel Props:Source_db:cmaup_ingredients