6L1

5'-O-[(R)-{[(3S)-3-aminobutanoyl]oxy}(hydroxy)phosphoryl]adenosine

Created:2016-04-26
Last modified:  2017-03-22

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count5
Bond Count52
Aromatic Bond Count10
2D diagram of 6L1

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Chemical Component Summary

Name5'-O-[(R)-{[(3S)-3-aminobutanoyl]oxy}(hydroxy)phosphoryl]adenosine
Systematic Name (OpenEye OEToolkits)[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (3~{S})-3-azanylbutanoate
FormulaC14 H21 N6 O8 P
Molecular Weight432.326
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c21n(cnc1c(ncn2)N)C3OC(COP(OC(CC(C)N)=O)(O)=O)C(O)C3O
SMILESCACTVS3.385C[CH](N)CC(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
SMILESOpenEye OEToolkits2.0.4CC(CC(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N
Canonical SMILESCACTVS3.385 C[C@H](N)CC(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
Canonical SMILESOpenEye OEToolkits2.0.4 C[C@@H](CC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N
InChIInChI1.03 InChI=1S/C14H21N6O8P/c1-6(15)2-8(21)28-29(24,25)26-3-7-10(22)11(23)14(27-7)20-5-19-9-12(16)17-4-18-13(9)20/h4-7,10-11,14,22-23H,2-3,15H2,1H3,(H,24,25)(H2,16,17,18)/t6-,7+,10+,11+,14+/m0/s1
InChIKeyInChI1.03 LUQUWKZWZFRYGL-LTOLZBHSSA-N

Related Resource References

Resource NameReference
PubChem 124222412