[[5-[6-[3-[7-(2-iodanylethanoylamino)heptanoylamino]propylamino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

Systemtic Name: [[5-[6-[3-[7-(2-iodanylethanoylamino)heptanoylamino]propylamino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate Openeye Name: [[3,4-dihydroxy-5-[6-[3-[7-[(2-iodoacetyl)amino]heptanoylamino]propylamino]purin-9-yl]tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate CAS Name: [[3,4-dihydroxy-5-[6-[3-[[7-[(2-iodo-1-oxoethyl)amino]-1-oxoheptyl]amino]propylamino]-9-purinyl]-2-oxolanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate IUPAC Name: [[3,4-dihydroxy-5-[6-[3-[7-[(2-iodoacetyl)amino]heptanoylamino]propylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate Traditional Name: [[3,4-dihydroxy-5-[6-[3-[7-[(2-iodoacetyl)amino]heptanoylamino]propylamino]purin-9-yl]tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate Formula: C22H37IN7O15P3 MolecularWeight: 859.392833

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Descriptors Computed from Structure

Canonical SMILES:

C1=NC2=C(C(=N1)NCCCNC(=O)CCCCCCNC(=O)CI)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

Isomeric SMILES

C1=NC2=C(C(=N1)NCCCNC(=O)CCCCCCNC(=O)CI)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

InChI

InChI=1S/C22H37IN7O15P3/c23-10-16(32)25-7-4-2-1-3-6-15(31)24-8-5-9-26-20-17-21(28-12-27-20)30(13-29-17)22-19(34)18(33)14(43-22)11-42-47(38,39)45-48(40,41)44-46(35,36)37/h12-14,18-19,22,33-34H,1-11H2,(H,24,31)(H,25,32)(H,38,39)(H,40,41)(H,26,27,28)(H2,35,36,37)