aziridine; 3-[[[9-[3,4-bis(oxidanyl)-5-[[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]methylsulfanyl]propanoic acid

Systemtic Name: aziridine; 3-[[[9-[3,4-bis(oxidanyl)-5-[[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]methylsulfanyl]propanoic acid Openeye Name: aziridine; 3-[[[9-[3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]tetrahydrofuran-2-yl]purin-6-yl]amino]methylsulfanyl]propanoic acid CAS Name: aziridine; 3-[[[9-[3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2-oxolanyl]-6-purinyl]amino]methylthio]propanoic acid IUPAC Name: aziridine; 3-[[[9-[3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]methylsulfanyl]propanoic acid Traditional Name: 3-[[[9-[3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]tetrahydrofuran-2-yl]purin-6-yl]amino]methylthio]propionic acid; ethylenimine Formula: C16H27N6O15P3S MolecularWeight: 668.403063

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Descriptors Computed from Structure

Canonical SMILES:

C1CN1.C1=NC2=C(C(=N1)NCSCCC(=O)O)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

Isomeric SMILES

C1CN1.C1=NC2=C(C(=N1)NCSCCC(=O)O)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

InChI

InChI=1S/C14H22N5O15P3S.C2H5N/c20-8(21)1-2-38-6-18-12-9-13(16-4-15-12)19(5-17-9)14-11(23)10(22)7(32-14)3-31-36(27,28)34-37(29,30)33-35(24,25)26;1-2-3-1/h4-5,7,10-11,14,22-23H,1-3,6H2,(H,20,21)(H,27,28)(H,29,30)(H,15,16,18)(H2,24,25,26);3H,1-2H2