General Information of the Compound
| Compound ID |
CP0077399
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| Compound Name |
((2R,3S,4R,5R)-5-(6-amino-2-(methylthio)-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl trihydrogen diphosphate
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| Synonyms |
2-methylthio-ADP
(3H)2-Mes-ADP
2-(Methylthio)-Adenosinediphosphate
2-(Methylthio)adenosine 5'-diphosphate
2-(methylsulfanyl)adenosine 5'-(trihydrogen diphosphate)
2-MeSADP
2-Mes-ADP
2-Methylthio-adenosine-5'-diphosphate
2-methylthio-ADP
2-methylthio-adenosine-5'-diphosphate
2MeSADP
AC1L3TRY
AC1Q6S18
CHEMBL435402
GTPL1710
GTPL1763
SCHEMBL195864
[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
[3H]2-methylthio-ADP
[3H]2MeSADP
adenosine, 2-(methylthio)-, 5'-(trihydrogen diphosphate)
methylthio-ADP
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| Structure |
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| Formula |
C11H17N5O10P2S
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| Molecular Weight |
473.297
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| Canonical SMILES |
CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O)c2n1
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| InChI |
InChI=1S/C11H17N5O10P2S/c1-29-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(25-10)2-24-28(22,23)26-27(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1
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| InChIKey |
WLMZTKAZJUWXCB-KQYNXXCUSA-N
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| CAS |
34983-48-7
41036-37-7
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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: PT01877, P2Y purinoceptor 1
Protein ID: PT02919, P2Y purinoceptor 1
Protein ID: PT06505, P2Y purinoceptor 1
Clinical Information about the Compound