U87

5'-([(3S)-3-amino-3-carboxypropyl]{3-[(4R)-7,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]propyl}amino)-5'-deoxyadenosine

Created: 2020-05-01
Last modified:  2020-08-05

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Chemical Details

Formal Charge0
Atom Count75
Chiral Atom Count6
Bond Count79
Aromatic Bond Count16
2D diagram of U87
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Chemical Component Summary

Name5'-([(3S)-3-amino-3-carboxypropyl]{3-[(4R)-7,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]propyl}amino)-5'-deoxyadenosine
Systematic Name (OpenEye OEToolkits)(2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[(4~{R})-7,8-bis(chloranyl)-1,2,3,4-tetrahydroisoquinolin-4-yl]propyl]amino]-2-azanyl-butanoic acid
FormulaC26 H34 Cl2 N8 O5
Molecular Weight609.505
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C(=O)(O)C(N)CCN(CCCC1c2c(CNC1)c(c(cc2)Cl)Cl)CC3C(C(C(O3)n5c4ncnc(c4nc5)N)O)O
SMILESCACTVS3.385N[CH](CCN(CCC[CH]1CNCc2c(Cl)c(Cl)ccc12)C[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C(O)=O
SMILESOpenEye OEToolkits2.0.7c1cc(c(c2c1C(CNC2)CCCN(CCC(C(=O)O)N)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)Cl)Cl
Canonical SMILESCACTVS3.385 N[C@@H](CCN(CCC[C@H]1CNCc2c(Cl)c(Cl)ccc12)C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc(c(c2c1[C@H](CNC2)CCCN(CC[C@@H](C(=O)O)N)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)Cl)Cl
InChIInChI1.03 InChI=1S/C26H34Cl2N8O5/c27-16-4-3-14-13(8-31-9-15(14)19(16)28)2-1-6-35(7-5-17(29)26(39)40)10-18-21(37)22(38)25(41-18)36-12-34-20-23(30)32-11-33-24(20)36/h3-4,11-13,17-18,21-22,25,31,37-38H,1-2,5-10,29H2,(H,39,40)(H2,30,32,33)/t13-,17-,18+,21+,22+,25+/m0/s1
InChIKeyInChI1.03 LJUSEDZPCVZRMF-RYHYOYCJSA-N

Related Resource References

Resource NameReference
PubChem 154572002