[[(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID: 11634831
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 279.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 800.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [[(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate |
| Prediction Hob | 0.0 |
| Xlogp | -5.7 |
| Molecular Formula | C10H16N5O13P3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZKHQWZAMYRWXGA-CRKDRTNXSA-N |
| Fcsp3 | 0.5 |
| Logs | -0.297 |
| Rotatable Bond Count | 8.0 |
| Logd | -1.811 |
| Compound Name | [[(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 506.996 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.996 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 507.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.9259328903225801 |
| Inchi | InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10+/m1/s1 |
| Smiles | C1=NC(=C2C(=N1)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients