General Information of the Compound
| Compound ID |
CP0678838
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| Compound Name |
{(2R,3S,4R,5R)-5-[4-amino-3-(1H-pyrazol-4-ylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxytetrahydrofuran-2-yl}methyl sulfamate
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| Structure |
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| Formula |
C13H16N8O6S2
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| Molecular Weight |
444.455
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| Canonical SMILES |
Nc1ncnc2c1c(Sc1cn[nH]c1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
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| InChI |
InChI=1S/C13H16N8O6S2/c14-10-7-11(17-4-16-10)21(20-12(7)28-5-1-18-19-2-5)13-9(23)8(22)6(27-13)3-26-29(15,24)25/h1-2,4,6,8-9,13,22-23H,3H2,(H,18,19)(H2,14,16,17)(H2,15,24,25)/t6-,8-,9-,13-/m1/s1
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| InChIKey |
HGZOAMRHNAMJEH-HTVVRFAVSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound