[[(2S,3R,4S,5S)-5-(2-azanyl-6-prop-2-enoxy-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

Systemtic Name: [[(2S,3R,4S,5S)-5-(2-azanyl-6-prop-2-enoxy-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate Openeye Name: [[(2S,3R,4S,5S)-5-(6-allyloxy-2-amino-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate CAS Name: [[(2S,3R,4S,5S)-5-(2-amino-6-prop-2-enoxy-9-purinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate IUPAC Name: [[(2S,3R,4S,5S)-5-(2-amino-6-prop-2-enoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate Traditional Name: [[(2S,3R,4S,5S)-5-(6-allyloxy-2-amino-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate Formula: C13H20N5O14P3 MolecularWeight: 563.244283

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Descriptors Computed from Structure

Canonical SMILES:

C=CCOC1=NC(=NC2=C1N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N

Isomeric SMILES

C=CCOC1=NC(=NC2=C1N=CN2[C@@H]3[C@H]([C@H]([C@@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N

InChI

InChI=1S/C13H20N5O14P3/c1-2-3-28-11-7-10(16-13(14)17-11)18(5-15-7)12-9(20)8(19)6(30-12)4-29-34(24,25)32-35(26,27)31-33(21,22)23/h2,5-6,8-9,12,19-20H,1,3-4H2,(H,24,25)(H,26,27)(H2,14,16,17)(H2,21,22,23)/t6-,8-,9-,12-/m0/s1