General Information of the Compound
| Compound ID |
CP0029805
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| Compound Name |
({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
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| Synonyms |
3b2q
5-(6-Aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-ylmethoxy-hydroxy-phosphoryloxy-hydroxy-phosphoryl oxyphosphonic acid
9H-purin-6-amine, 9-[5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]
Adenosine 5'-triphosphate(4-)
Adenosine triphosphate
Adenylpyrophosphate
Triphosadenine
Triphosadenine (DCF)
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
[[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid
[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
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| Structure |
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| Formula |
C10H16N5O13P3
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| Molecular Weight |
507.182
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| Canonical SMILES |
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
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| InChI |
InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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| InChIKey |
ZKHQWZAMYRWXGA-KQYNXXCUSA-N
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| CAS |
84412-18-0
10168-83-9
16488-07-6
51569-41-6
71800-44-7
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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: PT01164, Mitogen-activated protein kinase kinase kinase 7
Protein ID: PT02908, P2X purinoceptor 4
Protein ID: PT01877, P2Y purinoceptor 1
Protein ID: PT06505, P2Y purinoceptor 1
Protein ID: PT03558, P2Y purinoceptor 11
Protein ID: PT04714, P2Y purinoceptor 2
Cell-based Assay
Protein ID: PT01214, Tyrosine-protein kinase JAK2
Clinical Information about the Compound