Basic information
- CAS
405214-79-1- Standard SMILES
CCn1c(=O)c2c(nc(NC3CCCC3O)n2Cc2ccc(OC)c(Br)c2)n(CCO)c1=O- InChIKey
RCJYGWGQCPDYSL-UHFFFAOYSA-N- Molecular formula
- C22H28BrN5O5
- Average molar mass
- 522.4 g/mol
- Monoisotopic mass
- 521.12738
Names & identifiers
- Preferred name
- 1-Ethyl-3,7-dihydro-8-[(1R,2R)-(hydroxycyclopentyl)amino]-3-(2-hydroxyethyl)-7-[(3-bromo-4-methoxyphenyl)methyl]-1H-purine-2,6-dione
- IUPAC
- 7-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-8-[(2-hydroxycyclopentyl)amino]-3-(2-hydroxyethyl)purine-2,6-dione
Names & synonyms
405214-79-1AC1O5FMOSCHEMBL1946145DTXSID50424136RCJYGWGQCPDYSL-UHFFFAOYSA-Nrel-7-[(3-Bromo-4-methoxyphenyl)methyl]-1-ethyl-3,7-dihydro-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-(2-hydroxyethyl)-1H-purine-2,6-dioneUXA35191NS001249161-ETHYL-3,7-DIHYDRO-8-[(1R,2R)-(HYDROXYCYCLOPENTYL)AMINO]-3-(2-HYDROXYETHYL)-7-[(3-BROMO-4-METHOXYPHENYL)METHYL]-1H-PURINE-2,6-DIONE7-[(3-Bromo-4-methoxyphenyl)methyl]-1-ethyl-8-[(2-hydroxycyclopentyl)amino]-3-(2-hydroxyethyl)-3,7-dihydro-1H-purine-2,6-dione
Database identifiers
- CAS
405214-79-1- PubChem CID
- 6433126
- DTXSID
DTXSID50424136
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 120 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 8
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 717
Related reactions
2 records
Compound notes
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