[5-(6-aminopurin-9-yl)-2-[[[[(3S)-4-[[3-[2-[(2S,3S)-3-azaniumyl-2-oxidanyl-3-phenyl-propanoyl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butoxy]-oxidanidyl-phosphoryl]oxy-oxidanidyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl] phosphate

Systemtic Name: [5-(6-aminopurin-9-yl)-2-[[[[(3S)-4-[[3-[2-[(2S,3S)-3-azaniumyl-2-oxidanyl-3-phenyl-propanoyl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butoxy]-oxidanidyl-phosphoryl]oxy-oxidanidyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl] phosphate Openeye Name: [5-(6-aminopurin-9-yl)-2-[[[[(3S)-4-[[3-[2-[(2S,3S)-3-azaniumyl-2-hydroxy-3-phenyl-propanoyl]sulfanylethylamino]-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]-oxido-phosphoryl]oxy-oxido-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl] phosphate CAS Name: [5-(6-aminopurin-9-yl)-2-[[[[(3S)-4-[[3-[2-[[(2S,3S)-3-ammonio-2-hydroxy-1-oxo-3-phenylpropyl]thio]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxy-3-oxolanyl] phosphate IUPAC Name: [5-(6-aminopurin-9-yl)-2-[[[[(3S)-4-[[3-[2-[(2S,3S)-3-azaniumyl-2-hydroxy-3-phenylpropanoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate Traditional Name: [5-adenin-9-yl-2-[[[[(3S)-4-[[3-[2-[[(2S,3S)-3-ammonio-2-hydroxy-3-phenyl-propanoyl]thio]ethylamino]-3-keto-propyl]amino]-3-hydroxy-4-keto-2,2-dimethyl-butoxy]-oxido-phosphoryl]oxy-oxido-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl] phosphate Formula: C30H42N8O18P3S-3 MolecularWeight: 927.683563

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)([O-])[O-])C(C(=O)NCCC(=O)NCCSC(=O)C(C(C4=CC=CC=C4)[NH3+])O)O

Isomeric SMILES

CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)([O-])[O-])[C@@H](C(=O)NCCC(=O)NCCSC(=O)[C@H]([C@H](C4=CC=CC=C4)[NH3+])O)O

InChI

InChI=1S/C30H45N8O18P3S/c1-30(2,24(42)27(43)34-9-8-18(39)33-10-11-60-29(44)21(40)19(31)16-6-4-3-5-7-16)13-53-59(50,51)56-58(48,49)52-12-17-23(55-57(45,46)47)22(41)28(54-17)38-15-37-20-25(32)35-14-36-26(20)38/h3-7,14-15,17,19,21-24,28,40-42H,8-13,31H2,1-2H3,(H,33,39)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-3/t17?,19-,21-,22?,23?,24+,28?/m0/s1