4AD

4-AMINO-1,4-DIOXOBUTAN-2-AMINIUM ADENOSINE-5'-MONOPHOSPHATE

Created:2005-05-20
Last modified:  2021-03-01

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Chemical Details

Formal Charge1
Atom Count52
Chiral Atom Count6
Bond Count54
Aromatic Bond Count10
2D diagram of 4AD

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Chemical Component Summary

Name4-AMINO-1,4-DIOXOBUTAN-2-AMINIUM ADENOSINE-5'-MONOPHOSPHATE
SynonymsASNAMP
Systematic Name (OpenEye OEToolkits)[(2S)-4-amino-1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-1,4-dioxo-butan-2-yl]azanium
FormulaC14 H21 N7 O9 P
Molecular Weight462.332
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(N)CC(C(=O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)[NH3+]
SMILESCACTVS3.341NC(=O)C[CH]([NH3+])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(CC(=O)N)[NH3+])O)O)N
Canonical SMILESCACTVS3.341 NC(=O)C[C@H]([NH3+])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](CC(=O)N)[NH3+])O)O)N
InChIInChI1.03 InChI=1S/C14H20N7O9P/c15-5(1-7(16)22)14(25)30-31(26,27)28-2-6-9(23)10(24)13(29-6)21-4-20-8-11(17)18-3-19-12(8)21/h3-6,9-10,13,23-24H,1-2,15H2,(H2,16,22)(H,26,27)(H2,17,18,19)/p+1/t5-,6+,9+,10+,13+/m0/s1
InChIKeyInChI1.03 BZHVCXQAFQWXPZ-VWJPMABRSA-O

Related Resource References

Resource NameReference
PubChem 49866508