Purvalanol B

CAS Registry Number®

212844-54-7
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CAS Name

Purvalanol B

Molecular Formula

C20H25ClN6O3

Molecular Mass

432.90

Cite this Page

Purvalanol B.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=212844-54-7 (retrieved 2024-04-28) (CAS RN: 212844-54-7).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    55.9 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)/t15-/m0/s1

InChIKey

InChIKey=ZKDXRFMOHZVXSG-HNNXBMFYSA-N

SMILES

N(C1=C2C(N(C(C)C)C=N2)=NC(N[C@H](C(C)C)CO)=N1)C3=CC(Cl)=C(C(O)=O)C=C3

Canonical SMILES

O=C(O)C1=CC=C(C=C1Cl)NC2=NC(=NC3=C2N=CN3C(C)C)NC(CO)C(C)C

Other Names for this Substance

  • Benzoic acid, 2-chloro-4-[[2-[[(1R)-1-(hydroxymethyl)-2-methylpropyl]amino]-9-(1-methylethyl)-9H-purin-6-yl]amino]-
  • 2-Chloro-4-[[2-[[(1R)-1-(hydroxymethyl)-2-methylpropyl]amino]-9-(1-methylethyl)-9H-purin-6-yl]amino]benzoic acid
  • Purvalanol B
  • NG 95

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