Basic information
- CAS
87980-02-7- Standard SMILES
O=C1NC(=O)C(NC(=O)NC2c3ccccc3OC3C=CC=CC32)N1- InChIKey
HKOMYCNXRIXOMF-UHFFFAOYSA-N- Molecular formula
- C17H16N4O4
- Average molar mass
- 340.33 g/mol
- Monoisotopic mass
- 340.117155
Overview
allantoin derivative for nanomole level chromatographic detection in plasma; structure given in first source
Names & identifiers
- Preferred name
- Xanthylallantoin
- IUPAC
- 1-(9,9a-dihydro-4aH-xanthen-9-yl)-3-(2,5-dioxoimidazolidin-4-yl)urea
- English name
- xanthylallantoin
- Molecular formula
- C17H14N4O4
- Molecular weight
- 338.32
Names & synonyms
87980-02-7Urea, N-(2,5-dioxo-4-imidazolidinyl)-N'-9H-xanthen-9-yl-RefChem:195191Xanthylallantoin1-(9,9a-dihydro-4ah-xanthen-9-yl)-3-(2,5-dioxoimidazolidin-4-yl)ureaDTXSID001007889Urea,N-(2,5-dioxo-4-imidazolidinyl)-N'-9H-xanthen-9-yl-N'-(9,9a-Dihydro-4aH-xanthen-9-yl)-N-(2,5-dihydroxy-4H-imidazol-4-yl)carbamimidic acid
Database identifiers
- CAS
87980-02-7- PubChem CID
- 75002
- DTXSID
DTXSID001007889
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 647
Physicochemical properties
- Melting point
- 215 °C · 215 °C
- Density
- 1.521 · 1.521±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 7.964 · 7.964±0.10(predicted)
Chemistry & industry
Suppliers1 total
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…