(2S,3S,4S,5S)-3-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carboxylic acid
PubChem CID: 162939044
Connections displayed (default: 10).
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| Topological Polar Surface Area | 201.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 708.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3S,4S,5S)-3-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -2.8 |
| Molecular Formula | C20H23N7O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TXYMIIPGRTXESZ-OTHWHPDBSA-N |
| Fcsp3 | 0.35 |
| Logs | -2.329 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.587 |
| Compound Name | (2S,3S,4S,5S)-3-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 457.171 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 457.171 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 457.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.5912350363636377 |
| Inchi | InChI=1S/C20H23N7O6/c1-32-10-4-2-9(3-5-10)6-11(21)18(29)26-12-14(28)19(33-15(12)20(30)31)27-8-25-13-16(22)23-7-24-17(13)27/h2-5,7-8,11-12,14-15,19,28H,6,21H2,1H3,(H,26,29)(H,30,31)(H2,22,23,24)/t11-,12-,14-,15-,19-/m0/s1 |
| Smiles | COC1=CC=C(C=C1)C[C@@H](C(=O)N[C@H]2[C@@H]([C@H](O[C@@H]2C(=O)O)N3C=NC4=C(N=CN=C43)N)O)N |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asparagus Gobicus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Chamaecyparis Formosensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lespedeza Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Solanum Laxum (Plant) Rel Props:Source_db:cmaup_ingredients