General Information of the Compound
| Compound ID |
CP0388696
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| Compound Name |
((((2R,3S,4R,5R)-3,4-dihydroxy-5-((E)-4-(methoxyimino)-2-oxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)methylphosphonic(((2R,3S,4R,5R)-3,4-dihydroxy-5-(4-(methoxyamino)-2-oxopyrimidin-1(2H)-yl)tetrahydrofuran-2-yl)methyl phosphoric)anhydride
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| Structure |
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| Formula |
C20H31N6O20P3
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| Molecular Weight |
768.412
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| Canonical SMILES |
CONc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3ccc(NOC)nc3=O)[C@@H](O)[C@H]2O)c(=O)n1
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| InChI |
InChI=1S/C20H31N6O20P3/c1-39-23-11-3-5-25(19(31)21-11)17-15(29)13(27)9(43-17)7-41-47(33,34)45-49(37,38)46-48(35,36)42-8-10-14(28)16(30)18(44-10)26-6-4-12(24-40-2)22-20(26)32/h3-6,9-10,13-18,27-30H,7-8H2,1-2H3,(H,33,34)(H,35,36)(H,37,38)(H,21,23,31)(H,22,24,32)/t9-,10-,13-,14-,15-,16-,17-,18-/m1/s1
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| InChIKey |
VRDDLMOUKGBIFO-ZNYGVHBGSA-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: PT04714, P2Y purinoceptor 2
Protein ID: PT05219, P2Y purinoceptor 4
Protein ID: PT02796, P2Y purinoceptor 6