Ketcher 08181615272D 1   1.00000     0.00000     0

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 25  9  1  1     0  0
M  END
> <ID>
CHEBI:21440

> <NAME>
N-[(9-beta-D-ribofuranosylpurin-6-yl)carbamoyl]threonine

> <DEFINITION>
An N-(adenosin-N6-ylcarbonyl)threonine in which the threonine portion has L-configuration.

> <STAR>
3

> <SYNONYM>
t(6)a; T6a; N6-Threonylcarbamoyladenosine; N6-Carbamoylthreonyladenosine; N6-Carbamoyl-L-threonyladenosine; N-[(9-beta-D-ribofuranosylpurin-6-yl)carbamoyl]-L-threonine; N-(Purin-6-ylcarbamoyl)-L-threonine riboside; N(6)-(N-Threonylcarbonyl)adenosine

> <IUPAC_NAME>
N-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}adenosine

> <FORMULA>
C15H20N6O8

> <MASS>
412.355

> <MONOISOTOPIC_MASS>
412.13426

> <CHARGE>
0

> <SMILES>
C1(=NC=NC=2N(C=NC12)[C@@H]3O[C@@H]([C@H]([C@H]3O)O)CO)NC(N[C@H](C(O)=O)[C@@H](C)O)=O

> <INCHI>
InChI=1S/C15H20N6O8/c1-5(23)7(14(26)27)19-15(28)20-11-8-12(17-3-16-11)21(4-18-8)13-10(25)9(24)6(2-22)29-13/h3-7,9-10,13,22-25H,2H2,1H3,(H,26,27)(H2,16,17,19,20,28)/t5-,6-,7+,9-,10-,13-/m1/s1

> <INCHIKEY>
UNUYMBPXEFMLNW-DWVDDHQFSA-N

> <CAS_REGISTRY_NUMBER>
24719-82-2

> <REAXYS_REGISTRY_NUMBER>
23417855

> <CHEMIDPLUS>
24719-82-2

> <PUBMED_CITATION>
22378793; 23258706; 23945934; 25578970; 26215455; 26337258; 26516084; 27302132

$$$$