Metabolite Remdesivir cyclic anhydride
- Name
- Remdesivir cyclic anhydride
- Description
- Not Available
- Structure
Structure for Remdesivir cyclic anhydride
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 424.31
Monoisotopic: 424.089633909 - Chemical Formula
- C15H17N6O7P
- InChI Key
- ANSSRXFRZDJTQQ-NZTPNUEJSA-N
- InChI
- InChI=1S/C15H17N6O7P/c1-7-14(24)28-29(25,20-7)26-4-9-11(22)12(23)15(5-16,27-9)10-3-2-8-13(17)18-6-19-21(8)10/h2-3,6-7,9,11-12,22-23H,4H2,1H3,(H,20,25)(H2,17,18,19)/t7-,9+,11+,12+,15-,29?/m0/s1
- IUPAC Name
- (2R,3R,4S,5R)-2-{4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl}-3,4-dihydroxy-5-({[(4S)-4-methyl-2,5-dioxo-1,3,2lambda5-oxazaphospholidin-2-yl]oxy}methyl)oxolane-2-carbonitrile
- SMILES
- C[C@@H]1NP(=O)(OC[C@H]2O[C@](C#N)([C@H](O)[C@@H]2O)C2=CC=C3N2N=CN=C3N)OC1=O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 178.67523 predictedDeepCCS 1.0 (2019) [M+H]+ 181.0708 predictedDeepCCS 1.0 (2019) [M+Na]+ 186.98332 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source logP -1.9 Chemaxon pKa (Strongest Acidic) 11.3 Chemaxon pKa (Strongest Basic) 0.65 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 194.32 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 106.34 m3·mol-1 Chemaxon Polarizability 37.5 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon