General Information of the Compound
| Compound ID |
CP0438879
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| Compound Name |
3-[2-(6-aminopurin-9-yl)ethoxymethyl-[3-[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropoxy]phosphoryl]oxypropyl (2R)-2-amino-4-methylpentanoate
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| Structure |
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| Formula |
C44H73N6O10P
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| Molecular Weight |
877.074
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| Canonical SMILES |
CC(C)C[C@@H](N)C(=O)OCCCOP(=O)(COCCn1cnc2c(N)ncnc12)OCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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| InChI |
InChI=1S/C44H73N6O10P/c1-28(2)22-35(45)42(54)58-18-7-20-60-61(55,27-56-21-16-50-26-49-39-40(46)47-25-48-41(39)50)59-19-6-17-57-37(53)11-8-29(3)32-9-10-33-38-34(13-15-44(32,33)5)43(4)14-12-31(51)23-30(43)24-36(38)52/h25-26,28-36,38,51-52H,6-24,27,45H2,1-5H3,(H2,46,47,48)/t29-,30+,31-,32-,33+,34+,35-,36+,38+,43+,44-,61?/m1/s1
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| InChIKey |
JBMFBRSPNNWAJS-JIGHKEFQSA-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