[(3aS,4R,9R,10aS)-2,6-diamino-10,10-dihydroxy-9-sulfooxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methoxymethanimidate
PubChem CID: 132583445
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| Topological Polar Surface Area | 261.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 792.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3aS,4R,9R,10aS)-2,6-diamino-10,10-dihydroxy-9-sulfooxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methoxymethanimidate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -4.6 |
| Is Pains | False |
| Molecular Formula | C10H16N7O8S- |
| Prediction Swissadme | 0.0 |
| Inchi Key | ARSXTTJGWGCRRR-XXKOCQOQSA-M |
| Fcsp3 | 0.7 |
| Logs | -2.509 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.345 |
| Compound Name | [(3aS,4R,9R,10aS)-2,6-diamino-10,10-dihydroxy-9-sulfooxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methoxymethanimidate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 394.078 |
| Formal Charge | -1.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 394.078 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 394.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.5776547999999995 |
| Inchi | InChI=1S/C10H17N7O8S/c11-6-15-5-3(2-24-8(13)18)14-7(12)17-1-4(25-26(21,22)23)10(19,20)9(5,17)16-6/h3-5,19-20H,1-2H2,(H2,12,14)(H2,13,18)(H3,11,15,16)(H,21,22,23)/p-1/t3-,4+,5-,9-/m0/s1 |
| Smiles | C1[C@H](C([C@@]23N1C(=N[C@H]([C@@H]2N=C(N3)N)COC(=N)[O-])N)(O)O)OS(=O)(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Onosma Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sophora Alopecuroides (Plant) Rel Props:Source_db:cmaup_ingredients