[1-[[2-azanyl-6-(4-nitrophenyl)sulfanyl-purin-9-yl]methyl]cyclopropyl]oxymethylphosphonic acid

Systemtic Name: [1-[[2-azanyl-6-(4-nitrophenyl)sulfanyl-purin-9-yl]methyl]cyclopropyl]oxymethylphosphonic acid Openeye Name: [1-[[2-amino-6-(4-nitrophenyl)sulfanyl-purin-9-yl]methyl]cyclopropoxy]methylphosphonic acid CAS Name: [1-[[2-amino-6-[(4-nitrophenyl)thio]-9-purinyl]methyl]cyclopropyl]oxymethylphosphonic acid IUPAC Name: [1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethylphosphonic acid Traditional Name: [1-[[2-amino-6-[(4-nitrophenyl)thio]purin-9-yl]methyl]cyclopropoxy]methylphosphonic acid Formula: C16H17N6O6PS MolecularWeight: 452.381541

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Descriptors Computed from Structure

Canonical SMILES:

C1CC1(CN2C=NC3=C2N=C(N=C3SC4=CC=C(C=C4)[N+](=O)[O-])N)OCP(=O)(O)O

Isomeric SMILES

C1CC1(CN2C=NC3=C2N=C(N=C3SC4=CC=C(C=C4)[N+](=O)[O-])N)OCP(=O)(O)O

InChI

InChI=1S/C16H17N6O6PS/c17-15-19-13-12(14(20-15)30-11-3-1-10(2-4-11)22(23)24)18-8-21(13)7-16(5-6-16)28-9-29(25,26)27/h1-4,8H,5-7,9H2,(H2,17,19,20)(H2,25,26,27)