Basic information
- Standard SMILES
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(Cc4ccccc4)Cc4ccccc4)nc(I)nc32)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1- InChIKey
IQJCNNNEXLKGGM-BQFNBOMDSA-N- Molecular formula
- C42H39IN6O6
- Average molar mass
- 850.7 g/mol
- Monoisotopic mass
- 850.19758
Names & identifiers
- Preferred name
- (2R,3R,4S, 5S)-4-(Benzoyloxy)-2-{6-[(2-benzyl-3-phenylpropyl)amino]-2-iodo-9H-purin-9-yl}-5-[(ethylamino)carbonyl]tetrahydro-3-furanyl benzoate
- IUPAC
- [(2S,3S,4R,5R)-4-benzoyloxy-5-[6-[(2-benzyl-3-phenylpropyl)amino]-2-iodopurin-9-yl]-2-(ethylcarbamoyl)oxolan-3-yl] benzoate
Names & synonyms
SCHEMBL5723933IQJCNNNEXLKGGM-BQFNBOMDSA-N(2R,3R,4S, 5S)-4-(Benzoyloxy)-2-{6-[(2-benzyl-3-phenylpropyl)amino]-2-iodo-9H-purin-9-yl}-5-[(ethylamino)carbonyl]tetrahydro-3-furanyl benzoate(2R,3R,4S,5S)-4-(benzoyloxy)-2-{6-[(2-benzyl-3-phenylpropyl)amino)-2-iodo-9H-purin-9-yl}-5-[(ethylamino)carbonyl]tetrahydro-3-furanyl benzoate
Database identifiers
- PubChem CID
- 10212972
Properties
Computed structural properties
- XLogP
- 7.9
- Topological polar surface area
- 147 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 16
- Heavy atoms
- 55
- Formal charge
- 0
- Complexity
- 1,220
Related reactions
2 records
Compound notes
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