General Information of the Compound
| Compound ID |
CP0493771
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| Compound Name |
(2S)-2-[[(3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]pentanedioic acid
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| Structure |
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| Formula |
C18H22N6O8
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| Molecular Weight |
450.408
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| Canonical SMILES |
CC1(C)O[C@H]2[C@@H](O1)[C@@H](O[C@@H]2C(=O)N[C@@H](CCC(O)=O)C(O)=O)n1cnc2c(N)ncnc12
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| InChI |
InChI=1S/C18H22N6O8/c1-18(2)31-10-11(15(27)23-7(17(28)29)3-4-8(25)26)30-16(12(10)32-18)24-6-22-9-13(19)20-5-21-14(9)24/h5-7,10-12,16H,3-4H2,1-2H3,(H,23,27)(H,25,26)(H,28,29)(H2,19,20,21)/t7-,10+,11-,12+,16+/m0/s1
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| InChIKey |
SZCHMKMPWUDZBK-JISRJMKVSA-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: PT04758, P2X purinoceptor 1
Protein ID: PT04148, P2X purinoceptor 2
Protein ID: PT03393, P2X purinoceptor 3
Protein ID: PT02908, P2X purinoceptor 4
Protein ID: PT01449, P2X purinoceptor 7