(2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxidanyl-1-phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide; [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid

Systemtic Name: (2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxidanyl-1-phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide; [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid Openeye Name: (2S)-N-[(1S,2R)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-benzyl-2-hydroxy-propyl]-2-(quinoline-2-carbonylamino)butanediamide; [(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methylphosphonic acid CAS Name: (2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-[(tert-butylamino)-oxomethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-[[oxo(2-quinolinyl)methyl]amino]butanediamide; [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid IUPAC Name: (2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide; [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid Traditional Name: (2S)-N-[(1S,2R)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-benzyl-2-hydroxy-propyl]-2-(quinaldoylamino)succinamide; [(1R)-2-adenin-9-yl-1-methyl-ethoxy]methylphosphonic acid Formula: C47H64N11O9P MolecularWeight: 958.053121

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Descriptors Computed from Structure

Canonical SMILES:

CC(CN1C=NC2=C1N=CN=C2N)OCP(=O)(O)O.CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(C(CC3=CC=CC=C3)NC(=O)C(CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O

Isomeric SMILES

C[C@H](CN1C=NC2=C1N=CN=C2N)OCP(=O)(O)O.CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O

InChI

InChI=1S/C38H50N6O5.C9H14N5O4P/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29;1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49);3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t26-,27+,30-,31-,32-,33+;6-/m01/s1