Formula |
C20H25ClN6O3 |
IUPAC Name |
2-chloro-4-[[2-[[(1r)-1-(hydroxymethyl)-2-methyl-propyl]amino]-9-isopropyl-purine-1,3,7-triium-6-yl]amino]benzoic acid |
Molecular Mass |
432.904 g·mol−1 |
Heat of Formation |
-360.9 ± 16.7 kJ·mol−1 |
Dipole Moment |
7.38 ± 1.08 D |
Volume |
504.82 Å 3 |
Surface Area |
427.67 Å 2 |
HOMO Energy |
-8.64 ± 0.55 eV |
LUMO Energy |
1.90 ± eV |
Point Group Symmetry |
C1
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Synonyms
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- 2-chloro-4-[[2-[[(1r)-1-(hydroxymethyl)-2-methyl-propyl]amino]-9-isopropyl-purin-6-yl]amino]benzoic acid
- 2-chloro-4-[[2-[[(1r)-1-(hydroxymethyl)-2-methylpropyl]amino]-9-isopropyl-6-purinyl]amino]benzoic acid
- 2-chloro-4-[[2-[[(2r)-1-hydroxy-3-methyl-butan-2-yl]amino]-9-propan-2-yl-purin-6-yl]amino]benzoic acid
- 2-chloro-4-[[2-[[(2r)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoic acid
- 2-chloro-4-[[9-isopropyl-2-[[(1r)-2-methyl-1-methylol-propyl]amino]purin-6-yl]amino]benzoic acid
- ng-95
- purvalanol
- purvalanol b
- pvb
- tocris-1581
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InChIKey |
ZKDXRFMOHZVXSG-HNNXBMFYSA-N |
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Links |
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Elements |
H
C
N
O
Cl
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