[[(2R,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4R,5R)-5-(4-azanyl-6-bromanyl-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate

Systemtic Name: [[(2R,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4R,5R)-5-(4-azanyl-6-bromanyl-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate Openeye Name: [[(2R,3S,4R,5R)-5-(4-amino-6-bromo-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate CAS Name: [[(2R,3S,4R,5R)-5-(4-amino-6-bromo-7-pyrrolo[2,3-d]pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-1-pyridin-1-iumyl)-3,4-dihydroxy-2-oxolanyl]methyl hydrogen phosphate IUPAC Name: [[(2R,3S,4R,5R)-5-(4-amino-6-bromopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate Traditional Name: [[(2R,3S,4R,5R)-5-(4-amino-6-bromo-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate Formula: C22H28BrN6O14P2+ MolecularWeight: 742.341042

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C(=CC5=C4N=CN=C5N)Br)O)O)O)O)C(=O)N

Isomeric SMILES

C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C(=CC5=C4N=CN=C5N)Br)O)O)O)O)C(=O)N

InChI

InChI=1S/C22H27BrN6O14P2/c23-13-4-10-18(24)26-8-27-20(10)29(13)22-17(33)15(31)12(42-22)7-40-45(37,38)43-44(35,36)39-6-11-14(30)16(32)21(41-11)28-3-1-2-9(5-28)19(25)34/h1-5,8,11-12,14-17,21-22,30-33H,6-7H2,(H5-,24,25,26,27,34,35,36,37,38)/p+1/t11-,12-,14-,15-,16-,17-,21-,22-/m1/s1