(2S)-2-((9-(1-Methylethyl)-6-((phenylmethyl)amino)-9H-purin-2-yl)amino)-1-butanol
Basic information
- CAS
186692-45-5- Standard SMILES
CC[C@@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1- InChIKey
BTIHMVBBUGXLCJ-HNNXBMFYSA-N- Molecular formula
- C19H26N6O
- Average molar mass
- 354.4 g/mol
- Monoisotopic mass
- 354.21680947
Names & identifiers
- Preferred name
- (2S)-2-((9-(1-Methylethyl)-6-((phenylmethyl)amino)-9H-purin-2-yl)amino)-1-butanol
- IUPAC
- (2S)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
- English name
- (S)-ROSCOVITINE
- Molecular formula
- C19H26N6O
- Molecular weight
- 354.45
Names & synonyms
186692-45-5(S)-SeliciclibSeliciclib, (S)-8C43G948911-Butanol, 2-((9-(1-methylethyl)-6-((phenylmethyl)amino)-9H-purin-2-yl)amino)-, (2S)-DTXSID101133475(2S)-2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol(2S)-2-((9-(1-Methylethyl)-6-((phenylmethyl)amino)-9H-purin-2-yl)amino)-1-butanolSeliciclib (2S)-RefChem:1049933DTXCID701565109(S)-ROSCOVITINE
Show more names
Roscovitine, (S)-Isomer - CAS 186692-45-5 - Calbiochem1-Butanol, 2-[[9-(1-methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-, (2S)-
Seliciclib (2S)-form [MI]UNII-8C43G94891(2S)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-olRoscovitine, (S)-IsomerCHEMBL133342(2S)-2-{[6-(Benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]amino}butan-1-olLopac-R-7772S-Roscovitine
Database identifiers
- CAS
186692-45-5- PubChem CID
- 6603989
- DTXSID
DTXSID101133475- ChEMBL
CHEMBL133342- UNII
- 8C43G94891
- Nikkaji
- J1.046.671G
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 87.9 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 417
Physicochemical properties
- Melting point
- 103 · 103-106℃
- Density
- 1.25 · 1.25
- storage temp.
- -20 C · -20C
- form
- White solid
- color
- White to off-white
- FDA UNII
- 8 C43G94891 · 8C43G94891
Chemistry & industry
Applications
Uses(S)-Roscovitine ((S)-Seliciclib; (S)-CYC202) is a potent and cross the blood-brain barrier CDKs inhibitor. (S)-Roscovitine shows neuroprotective efficacy. (S)-Roscovitine has the potential for the research of stroke[1][2].
Related reactions
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Compound notes
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