Infusamine
PubChem CID: 126040
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| Compound Synonyms | 96699-71-7, Infusamine, 3'-(3-(2-Chloroethyl)-3-nitrosoureido)-2',3'-dideoxy-5-fluorouridine, 3'-Cfdunu, 3'-[3-(2-chloroethyl)-3-nitrosoureido]-2',3'-dideoxy-5-fluorouridine, 96697-28-8, DTXSID10914386, Uridine, 3'-((((2-chloroethyl)nitrosoamino)carbonyl)amino)-2',3'-dideoxy-5-fluoro-, 1-[3-({[(2-Chloroethyl)(nitroso)amino](hydroxy)methylidene}amino)-2,3-dideoxypentofuranosyl]-5-fluoro-4-hydroxypyrimidin-2(1H)-one |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 605.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 1-(2-chloroethyl)-3-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]-1-nitrosourea |
| Prediction Hob | 1.0 |
| Xlogp | -0.9 |
| Molecular Formula | C12H15ClFN5O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AQMNBSBCJPFTAD-DJLDLDEBSA-N |
| Fcsp3 | 0.5833333333333334 |
| Logs | -1.816 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.894 |
| Compound Name | Infusamine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 379.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 379.069 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 379.73 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5021384 |
| Inchi | InChI=1S/C12H15ClFN5O6/c13-1-2-19(17-24)12(23)15-7-3-9(25-8(7)5-20)18-4-6(14)10(21)16-11(18)22/h4,7-9,20H,1-3,5H2,(H,15,23)(H,16,21,22)/t7-,8+,9+/m0/s1 |
| Smiles | C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)F)CO)NC(=O)N(CCCl)N=O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crinum Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients