A1B8A

3'-deoxy-3'-(L-lysylamino)adenosine 5'-(dihydrogen phosphate)

Created:2025-04-09
Last modified:  2025-06-25

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Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count5
Bond Count61
Aromatic Bond Count10
2D diagram of A1B8A
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Chemical Component Summary

Name3'-deoxy-3'-(L-lysylamino)adenosine 5'-(dihydrogen phosphate)
Systematic Name (OpenEye OEToolkits)[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-[[(2~{S})-2,6-bis(azanyl)hexanoyl]amino]-4-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
FormulaC16 H27 N8 O7 P
Molecular Weight474.409
TypeRNA LINKING

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52NCCCCC(N)C(=O)NC1C(COP(=O)(O)O)OC(n2cnc3c(N)ncnc32)C1O
SMILESCACTVS3.385NCCCC[CH](N)C(=O)N[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23
SMILESOpenEye OEToolkits3.1.0.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)NC(=O)C(CCCCN)N)O)N
Canonical SMILESCACTVS3.385 NCCCC[C@H](N)C(=O)N[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23
Canonical SMILESOpenEye OEToolkits3.1.0.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)NC(=O)[C@H](CCCCN)N)O)N
InChIInChI1.06 InChI=1S/C16H27N8O7P/c17-4-2-1-3-8(18)15(26)23-10-9(5-30-32(27,28)29)31-16(12(10)25)24-7-22-11-13(19)20-6-21-14(11)24/h6-10,12,16,25H,1-5,17-18H2,(H,23,26)(H2,19,20,21)(H2,27,28,29)/t8-,9+,10+,12+,16+/m0/s1
InChIKeyInChI1.06 ARAKIZUQYBAJIL-GBPQWNHNSA-N