ADENOSINE, N-(1-OXOBUTYL)-, CYCLIC 3',5'-(HYDROGEN PHOSPHATE), SODIUM SALT

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Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key NVGDLMUKSMHEQT-FRJWGUMJSA-N
Smiles CCCC(=O)Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]4[C@H]3O
InChI
InChI=1S/C14H18N5O7P/c1-2-3-8(20)18-12-9-13(16-5-15-12)19(6-17-9)14-10(21)11-7(25-14)4-24-27(22,23)26-11/h5-7,10-11,14,21H,2-4H2,1H3,(H,22,23)(H,15,16,18,20)/t7-,10-,11-,14-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H18N5O7P1
Molecular Weight 399.09
AlogP 0.99
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 161.41
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 33116-16-4
NORMAN SUSDAT
CONTENTS