General Information of the Compound
| Compound ID |
CP0418148
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| Compound Name |
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[6-[4-[4-[3-[[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]oxymethyl]phenyl]but-3-ynyl]triazol-1-yl]hexylcarbamoyl]benzoic acid;N,N-diethylethanamine
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| Structure |
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| Formula |
C55H66N10O22P2S2
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| Molecular Weight |
1345.263
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| Canonical SMILES |
CCN(CC)CC.Nc1ccc2c(-c3ccc(cc3C(O)=O)C(=O)NCCCCCCn3cc(CCC#Cc4cccc(CO\N=c5\ccn([C@@H]6O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]6O)c(=O)[nH]5)c4)nn3)c3ccc(=N)c(c3oc2c1S(O)(=O)=O)S(O)(=O)=O
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| InChI |
InChI=1S/C49H51N9O22P2S2.C6H15N/c50-35-16-14-32-39(33-15-17-36(51)45(84(73,74)75)43(33)79-42(32)44(35)83(70,71)72)31-13-12-29(23-34(31)48(62)63)46(61)52-19-5-1-2-6-20-57-24-30(54-56-57)11-4-3-8-27-9-7-10-28(22-27)25-76-55-38-18-21-58(49(64)53-38)47-41(60)40(59)37(78-47)26-77-82(68,69)80-81(65,66)67;1-4-7(5-2)6-3/h7,9-10,12-18,21-24,37,40-41,47,50,59-60H,1-2,4-6,11,19-20,25-26,51H2,(H,52,61)(H,62,63)(H,68,69)(H,53,55,64)(H2,65,66,67)(H,70,71,72)(H,73,74,75);4-6H2,1-3H3/t37-,40-,41-,47-;/m1./s1
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| InChIKey |
SRQZTMUTHMHAPZ-UOYXXSKYSA-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: PT02796, P2Y purinoceptor 6