[(3aR,4R,6R,6aR)-4-(3-aminocarbonylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[[[(3aR,4R,6R,6aR)-4-(4-azanylimidazo[4,5-c]pyridin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidanyl-phosphoryl]methyl]phosphinate

Systemtic Name: [(3aR,4R,6R,6aR)-4-(3-aminocarbonylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[[[(3aR,4R,6R,6aR)-4-(4-azanylimidazo[4,5-c]pyridin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidanyl-phosphoryl]methyl]phosphinate Openeye Name: [[(3aR,4R,6R,6aR)-4-(4-aminoimidazo[4,5-c]pyridin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxy-phosphoryl]methyl-[[(3aR,4R,6R,6aR)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]phosphinate CAS Name: [[(3aR,4R,6R,6aR)-4-(4-amino-1-imidazo[4,5-c]pyridinyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]methyl-[[(3aR,4R,6R,6aR)-4-(3-carbamoyl-1-pyridin-1-iumyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]phosphinate IUPAC Name: [[(3aR,4R,6R,6aR)-4-(4-aminoimidazo[4,5-c]pyridin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]methyl-[[(3aR,4R,6R,6aR)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]phosphinate Traditional Name: [[(3aR,4R,6R,6aR)-4-(4-aminoimidazo[4,5-c]pyridin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxy-phosphoryl]methyl-[[(3aR,4R,6R,6aR)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]phosphinate Formula: C29H38N6O13P2 MolecularWeight: 740.591942

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Descriptors Computed from Structure

Canonical SMILES:

CC1(OC2C(OC(C2O1)N3C=NC4=C3C=CN=C4N)COP(=O)(CP(=O)([O-])OCC5C6C(C(O5)[N+]7=CC=CC(=C7)C(=O)N)OC(O6)(C)C)O)C

Isomeric SMILES

CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N3C=NC4=C3C=CN=C4N)COP(=O)(CP(=O)([O-])OC[C@@H]5[C@@H]6[C@H]([C@@H](O5)[N+]7=CC=CC(=C7)C(=O)N)OC(O6)(C)C)O)C

InChI

InChI=1S/C29H38N6O13P2/c1-28(2)45-20-17(43-26(22(20)47-28)34-9-5-6-15(10-34)25(31)36)11-41-49(37,38)14-50(39,40)42-12-18-21-23(48-29(3,4)46-21)27(44-18)35-13-33-19-16(35)7-8-32-24(19)30/h5-10,13,17-18,20-23,26-27H,11-12,14H2,1-4H3,(H5-,30,31,32,36,37,38,39,40)/t17-,18-,20-,21-,22-,23-,26-,27-/m1/s1