12-Oxo-1,4,6,12-tetrahydro-10H-6,10-methano[1,3,5]oxadiazocino[5,4-a]purine-9-carbaldehyde
Basic information
- CAS
138555-45-0- Standard SMILES
O=CC1=COC2CC1n1c(nc3nc[nH]c3c1=O)N2- InChIKey
VDTZMEQMORWBRT-UHFFFAOYSA-N- Molecular formula
- C11H9N5O3
- Average molar mass
- 259.22 g/mol
- Monoisotopic mass
- 259.07053917
Names & identifiers
- Preferred name
- 12-Oxo-1,4,6,12-tetrahydro-10H-6,10-methano[1,3,5]oxadiazocino[5,4-a]purine-9-carbaldehyde
- IUPAC
- 3-oxo-13-oxa-2,5,7,9,11-pentazatetracyclo[10.3.1.02,10.04,8]hexadeca-4(8),6,9,14-tetraene-15-carbaldehyde
Names & synonyms
138555-45-0SCHEMBL23892160DTXSID5076905412-Oxo-1,4,6,12-tetrahydro-10H-6,10-methano[1,3,5]oxadiazocino[5,4-a]purine-9-carbaldehyde
Database identifiers
- CAS
138555-45-0- PubChem CID
- 136228643
- DTXSID
DTXSID50769054- Nikkaji
- J427.475J
Properties
Computed structural properties
- XLogP
- -0.9
- Topological polar surface area
- 99.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 516
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Compound notes
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