(9S)-1-amino-9-azaniumyl-1-iminio-6-oxido-5,7-dioxa-2-aza-6-phosphadecan-10-oate 6-oxide
PubChem CID: 46931096
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| Compound Synonyms | L-lombricine zwitterion, L-lombricine dizwitterion, CHEBI:57825, (9S)-1-amino-9-azaniumyl-1-iminio-6-oxido-5,7-dioxa-2-aza-6-phosphadecan-10-oate 6-oxide |
|---|---|
| Topological Polar Surface Area | 192.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 317.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-azaniumyl-3-[2-(diaminomethylideneazaniumyl)ethoxy-oxidophosphoryl]oxypropanoate |
| Prediction Hob | 0.0 |
| Xlogp | -5.6 |
| Molecular Formula | C6H15N4O6P |
| Prediction Swissadme | 0.0 |
| Inchi Key | GSDBGCKBBJVPNC-BYPYZUCNSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.204 |
| Rotatable Bond Count | 7.0 |
| Logd | -1.977 |
| Compound Name | (9S)-1-amino-9-azaniumyl-1-iminio-6-oxido-5,7-dioxa-2-aza-6-phosphadecan-10-oate 6-oxide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 270.073 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.073 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 270.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 2.7202716000000002 |
| Inchi | InChI=1S/C6H15N4O6P/c7-4(5(11)12)3-16-17(13,14)15-2-1-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m0/s1 |
| Smiles | C(COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])[NH+]=C(N)N |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleus Frederici (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Libanotis Intermedia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Mallotus Philippensis (Plant) Rel Props:Source_db:cmaup_ingredients