N6-Ethenoadenine
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Basic information
- CAS
13875-63-3- Standard SMILES
c1cn2cnc3nc[nH]c3c2n1- InChIKey
OGVOXGPIHFKUGM-UHFFFAOYSA-N- Molecular formula
- C7H5N5
- Average molar mass
- 159.15 g/mol
- Monoisotopic mass
- 159.05449518
Overview
1H-imidazo[2,1-i]purine is an imidazo[2,1-i]purine. It has a role as a mutagen. It is functionally related to an adenine. It is a tautomer of a 3H-imidazo[2,1-i]purine.
Names & identifiers
- Preferred name
- N6-Ethenoadenine
- IUPAC
- 1H-imidazo[2,1-f]purine
- English name
- 1,N6-ETHENOADENINE
- Molecular formula
- C7H5N5
- Molecular weight
- 159.15
Names & synonyms
1,N6-ETHENOADENINE1H-imidazo[2,1-i]purineN6-Ethenoadenine3H-IMIDAZO[2,1-I]PURINE1H-imidazo[2,1-f]purine1H-Imidazo(2,1-i)purineSIN7411HG7CHEBI:29146CHEBI:421733H-IMIDAZO(2,1-I)PURINE1H-imidazo(2,1-f)purineRefChem:1092223
Show more names
1,N?-Ethenoadenine1,N(sup 6)-ethenoadenineN,1-Vinylene-9H-purine-6(1H)-imine6H-1,3a,5,6,8-Pentaaza-as-indacene(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1(2H)-yl)-2-((E)-2-(diethoxyphosphoryl)vinyl)-4-methoxytetrahydrofuran-3-yl (2-cyanoethyl) diisopropylphosphoramidite
13875-63-31,N(6)-EthenoadenineethenoadenineepsilonA nucleobaseDTXSID901607681-N6-ethenoadenine1,n6-etheno-adenineimidazo[2,1-i]purine
Database identifiers
- CAS
13875-63-3- PubChem CID
- 104994
- DTXSID
DTXSID90160768- ChEBI
CHEBI:29146- UNII
- SIN7411HG7
- Nikkaji
- J2.625.192C、J396.647J
Properties
Computed structural propertiesFilling in
- XLogP
- 1
- Topological polar surface area
- 58.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 185
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Density
- 1.78 · 1.78±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 7 · 7.00±0.30(Predicted)
- FDA UNII
- 7411 HG7 · SIN7411HG7
- WGK Germany
- 3 · 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
Chemistry & industry
Applications
Uses1,N6-Ethenoadenine is a mutagenic DNA lesion.
Additional notes
DefinitionChEBI: 1H-imidazo[2,1-i]purine is an imidazo[2,1-i]purine. It has a role as a mutagen. It is functionally related to an adenine. It is a tautomer of a 3H-imidazo[2,1-i]purine.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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