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Entecavir intermediate,N8

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Category Antiviral intermediates
CAS 204845-95-4
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Product Information

Synonyms 6-(Benzyloxy)-9-[(1S,3R,4S)-2-methylene-4-(phenylmethoxy)-3-[(phenylmethoxy)methyl]cyclopentyl]-9H-purine-2-amine
IUPAC Name 9-[(1S,3R,4S)-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-6-phenylmethoxypurin-2-amine
Molecular Weight 547.65
Molecular Formula C33H33N5O3
Canonical SMILES C=C1C(CC(C1COCC2=CC=CC=C2)OCC3=CC=CC=C3)N4C=NC5=C4N=C(N=C5OCC6=CC=CC=C6)N
InChI InChI=1S/C33H33N5O3/c1-23-27(21-39-18-24-11-5-2-6-12-24)29(40-19-25-13-7-3-8-14-25)17-28(23)38-22-35-30-31(38)36-33(34)37-32(30)41-20-26-15-9-4-10-16-26/h2-16,22,27-29H,1,17-21H2,(H2,34,36,37)/t27-,28-,29-/m0/s1
InChIKey NZZOWGOYNQDEDC-AWCRTANDSA-N
Boiling Point 750.8°C at 760 mmHg
Flash Point 409.0±35.7 °C
Purity 95%
Density 1.26
Solubility In vitro:
10 mM in DMSO
Appearance Solid powder
Storage Store at -20°C
Complexity 813
Exact Mass 533.242676
Index Of Refraction 1.661
PSA 97.31000
Vapor Pressure 0.0±2.5 mmHg at 25°C
XLogP3-AA 4.8

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