General Information of the Compound
| Compound ID |
CP0703725
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| Compound Name |
[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanyl-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-(phosphonatomethyl)phosphinate
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| Structure |
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| Formula |
C12H20N5O12P3S
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| Molecular Weight |
551.304
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| Canonical SMILES |
CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
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| InChI |
InChI=1S/C12H20N5O12P3S/c1-33-12-15-9(13)6-10(16-12)17(3-14-6)11-8(19)7(18)5(28-11)2-27-32(25,26)29-31(23,24)4-30(20,21)22/h3,5,7-8,11,18-19H,2,4H2,1H3,(H,23,24)(H,25,26)(H2,13,15,16)(H2,20,21,22)/t5-,7-,8-,11-/m1/s1
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| InChIKey |
DSYSALVZZZNDFY-IOSLPCCCSA-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
Protein ID: PT02919, P2Y purinoceptor 1
Protein ID: PT01877, P2Y purinoceptor 1