LAD

ADENOSINE-5'-[LYSYL-PHOSPHATE]

Created: 2000-05-11
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count58
Chiral Atom Count6
Bond Count60
Aromatic Bond Count10
2D diagram of LAD
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Chemical Component Summary

NameADENOSINE-5'-[LYSYL-PHOSPHATE]
Systematic Name (OpenEye OEToolkits)[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] (2S)-2,6-diaminohexanoate
FormulaC16 H26 N7 O8 P
Molecular Weight475.394
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)CCCCN
SMILESCACTVS3.341NCCCC[CH](N)C(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
SMILESOpenEye OEToolkits1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC(=O)C(CCCCN)N)O)O)N
Canonical SMILESCACTVS3.341 NCCCC[C@H](N)C(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
Canonical SMILESOpenEye OEToolkits1.5.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OC(=O)[C@H](CCCCN)N)O)O)N
InChIInChI1.03 InChI=1S/C16H26N7O8P/c17-4-2-1-3-8(18)16(26)31-32(27,28)29-5-9-11(24)12(25)15(30-9)23-7-22-10-13(19)20-6-21-14(10)23/h6-9,11-12,15,24-25H,1-5,17-18H2,(H,27,28)(H2,19,20,21)/t8-,9+,11+,12+,15+/m0/s1
InChIKeyInChI1.03 RZWIOOBQBMRZTQ-OPYVMVOTSA-N

Related Resource References

Resource NameReference
PubChem 445205