General Information of the Compound
| Compound ID |
CP0444861
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| Compound Name |
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(2-isothiocyanatoethylamino)purin-9-yl]oxolane-3,4-diol
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| Formula |
C13H16N6O4S
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| Molecular Weight |
352.376
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| Canonical SMILES |
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCCN=C=S)ncnc12
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| InChI |
InChI=1S/C13H16N6O4S/c20-3-7-9(21)10(22)13(23-7)19-5-18-8-11(15-2-1-14-6-24)16-4-17-12(8)19/h4-5,7,9-10,13,20-22H,1-3H2,(H,15,16,17)/t7-,9-,10-,13-/m1/s1
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| InChIKey |
VFPVRXFIEFYLRW-QYVSTXNMSA-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