
 CHEMBL3261377

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104195  1  0  0  0
105107  1  0  0  0
105106  2  0  0  0
107196  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3261377

>  <PubChem CID>
118705724

>  <Formula>
C63H89N12O27P3S2

>  <Molecular Weight>
1603.503000

>  <IUPAC Name>
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[6-[4-[2-[[2-[4-[3-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]oxypropyl]phenoxy]acetyl]amino]ethyl]triazol-1-yl]hexylcarbamoyl]benzoic acid;N,N-diethylethanamine

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
14

>  <Hydrogen Bond Acceptors>
33

>  <Canonical SMILES>
CCN(CC)CC.CCN(CC)CC.C1=CC(=CC=C1CCCONC2=NC(=O)N(C=C2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)OCC(=O)NCCC4=CN(N=N4)CCCCCCNC(=O)C5=CC(=C(C=C5)C6=C7C=CC(=N)C(=C7OC8=C6C=CC(=C8S(=O)(=O)O)N)S(=O)(=O)O)C(=O)O

>  <Isomeric SMILES>
CCN(CC)CC.CCN(CC)CC.C1=CC(=CC=C1CCCONC2=NC(=O)N(C=C2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)OCC(=O)NCCC4=CN(N=N4)CCCCCCNC(=O)C5=CC(=C(C=C5)C6=C7C=CC(=N)C(=C7OC8=C6C=CC(=C8S(=O)(=O)O)N)S(=O)(=O)O)C(=O)O

>  <InChI Std. ID>
InChI=1S/C51H59N10O27P3S2.2C6H15N/c52-36-15-13-33-41(34-14-16-37(53)47(93(79,80)81)45(34)86-44(33)46(36)92(76,77)78)32-12-9-29(24-35(32)50(66)67)48(65)55-19-3-1-2-4-21-60-25-30(57-59-60)17-20-54-40(62)27-82-31-10-7-28(8-11-31)6-5-23-83-58-39-18-22-61(51(68)56-39)49-43(64)42(63)38(85-49)26-84-90(72,73)88-91(74,75)87-89(69,70)71;2*1-4-7(5-2)6-3/h7-16,18,22,24-25,38,42-43,49,52,63-64H,1-6,17,19-21,23,26-27,53H2,(H,54,62)(H,55,65)(H,66,67)(H,72,73)(H,74,75)(H,56,58,68)(H2,69,70,71)(H,76,77,78)(H,79,80,81);2*4-6H2,1-3H3/t38-,42-,43-,49-;;/m1../s1

>  <InChI Key>
CYHLQEIGNQACKC-FDZRIHCXSA-N

