Basic information
- Standard SMILES
CCc1nnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccc(O)cc5)c5ccc(O)cc5)nc(N5CC[C@@H](NC(=O)OC(C)(C)C)C5)nc43)[C@H](O)[C@@H]2O)n1- InChIKey
VOHKRNRKLZIOSH-IJYKFGSGSA-N- Molecular formula
- C36H45N11O6
- Average molar mass
- 727.8 g/mol
- Monoisotopic mass
- 727.3554282
Names & identifiers
- Preferred name
- ((R)-1-{6-[2,2-bis-(4-hydroxy-phenyl)-ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyl-tetrazol-2-yl)-2,3-dihydroxy-cyclopentyl]-9H-purin-2-yl}-pyrrolidin-3-yl)-carbamic acid tert-butyl ester
- IUPAC
- tert-butyl N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamate
Names & synonyms
SCHEMBL589258VOHKRNRKLZIOSH-IJYKFGSGSA-N((R)-1-{6-[2,2-bis-(4-hydroxy-phenyl)-ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyl-tetrazol-2-yl)-2,3-dihydroxy-cyclopentyl]-9H-purin-2-yl}-pyrrolidin-3-yl)-carbamic acid tert-butyl ester
Database identifiers
- PubChem CID
- 66735875
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 222 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 12
- Heavy atoms
- 53
- Formal charge
- 0
- Complexity
- 1,180
Related reactions
2 records
Compound notes
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