(2S)-2-azanyl-3-[6-[[(E)-3-methyl-4-oxidanyl-but-2-enyl]amino]purin-9-yl]propanoate

Systemtic Name: (2S)-2-azanyl-3-[6-[[(E)-3-methyl-4-oxidanyl-but-2-enyl]amino]purin-9-yl]propanoate Openeye Name: (2S)-2-amino-3-[6-[[(E)-4-hydroxy-3-methyl-but-2-enyl]amino]purin-9-yl]propanoate CAS Name: (2S)-2-amino-3-[6-[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]-9-purinyl]propanoate IUPAC Name: (2S)-2-amino-3-[6-[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]purin-9-yl]propanoate Traditional Name: (2S)-2-amino-3-[6-[[(E)-4-hydroxy-3-methyl-but-2-enyl]amino]purin-9-yl]propionate Formula: C13H17N6O3- MolecularWeight: 305.31248

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CCNC1=NC=NC2=C1N=CN2CC(C(=O)[O-])N)CO

Isomeric SMILES

C/C(=C\CNC1=NC=NC2=C1N=CN2C[C@@H](C(=O)[O-])N)/CO

InChI

InChI=1S/C13H18N6O3/c1-8(5-20)2-3-15-11-10-12(17-6-16-11)19(7-18-10)4-9(14)13(21)22/h2,6-7,9,20H,3-5,14H2,1H3,(H,21,22)(H,15,16,17)/p-1/b8-2+/t9-/m0/s1