[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[3-(4-azido-2-nitro-phenyl)propanoyloxy]-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methyl-oxidanyl-phosphoryl]methylphosphonic acid

Systemtic Name: [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[3-(4-azido-2-nitro-phenyl)propanoyloxy]-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methyl-oxidanyl-phosphoryl]methylphosphonic acid Openeye Name: [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[3-(4-azido-2-nitro-phenyl)propanoyloxy]-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]methyl-hydroxy-phosphoryl]methylphosphonic acid CAS Name: [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[3-(4-azido-2-nitrophenyl)-1-oxopropoxy]-4-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]methylphosphonic acid IUPAC Name: [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[3-(4-azido-2-nitrophenyl)propanoyloxy]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]methylphosphonic acid Traditional Name: [[[(2R,3S,4R,5R)-5-adenin-9-yl-3-[3-(4-azido-2-nitro-phenyl)propanoyloxy]-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]methyl-hydroxy-phosphoryl]methylphosphonic acid Formula: C21H26N9O14P3 MolecularWeight: 721.404323

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1N=[N+]=[N-])[N+](=O)[O-])CCC(=O)OC2C(OC(C2O)N3C=NC4=C3N=CN=C4N)COP(=O)(CP(=O)(CP(=O)(O)O)O)O

Isomeric SMILES

C1=CC(=C(C=C1N=[N+]=[N-])[N+](=O)[O-])CCC(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC4=C3N=CN=C4N)COP(=O)(CP(=O)(CP(=O)(O)O)O)O

InChI

InChI=1S/C21H26N9O14P3/c22-19-16-20(25-7-24-19)29(8-26-16)21-17(32)18(14(43-21)6-42-47(40,41)10-45(35,36)9-46(37,38)39)44-15(31)4-2-11-1-3-12(27-28-23)5-13(11)30(33)34/h1,3,5,7-8,14,17-18,21,32H,2,4,6,9-10H2,(H,35,36)(H,40,41)(H2,22,24,25)(H2,37,38,39)/t14-,17-,18-,21-/m1/s1