LRZ

methyl 6-[3-[[~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]carbamimidoyl]amino]propylcarbamoylamino]-4-oxidanyl-naphthalene-2-carboxylate

Created: 2019-09-03
Last modified:  2022-03-23

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Chemical Details

Formal Charge0
Atom Count76
Chiral Atom Count4
Bond Count80
Aromatic Bond Count21
2D diagram of LRZ
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Chemical Component Summary

Namemethyl 6-[3-[[~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]carbamimidoyl]amino]propylcarbamoylamino]-4-oxidanyl-naphthalene-2-carboxylate
Systematic Name (OpenEye OEToolkits)methyl 6-[3-[[~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]carbamimidoyl]amino]propylcarbamoylamino]-4-oxidanyl-naphthalene-2-carboxylate
FormulaC27 H32 N10 O7
Molecular Weight608.606
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385COC(=O)c1cc(O)c2cc(NC(=O)NCCCNC(=N)NC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)ccc2c1
SMILESOpenEye OEToolkits2.0.7COC(=O)c1cc2ccc(cc2c(c1)O)NC(=O)NCCCNC(=N)NCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O
Canonical SMILESCACTVS3.385 COC(=O)c1cc(O)c2cc(NC(=O)NCCCNC(=N)NC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)ccc2c1
Canonical SMILESOpenEye OEToolkits2.0.7 [H]/N=C(\NCCCNC(=O)Nc1ccc2cc(cc(c2c1)O)C(=O)OC)/NC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O
InChIInChI1.03 InChI=1S/C27H32N10O7/c1-43-25(41)14-7-13-3-4-15(9-16(13)17(38)8-14)36-27(42)31-6-2-5-30-26(29)32-10-18-20(39)21(40)24(44-18)37-12-35-19-22(28)33-11-34-23(19)37/h3-4,7-9,11-12,18,20-21,24,38-40H,2,5-6,10H2,1H3,(H2,28,33,34)(H3,29,30,32)(H2,31,36,42)/t18-,20-,21-,24-/m1/s1
InChIKeyInChI1.03 GJPQENHVEQGHGP-UMCMBGNQSA-N

Related Resource References

Resource NameReference
PubChem 162679112