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N5I

Summary
Name:1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-5-NITRO-1H-INDOLE
Synonyms:5-NITRO-1-INDOLYL-2'-DEOXYRIBOSIDE-5'-MONOPHOSPHATE
Formula:C13 H15 N2 O8 P
Formal charge:0
Formula weight:358.241 Da
Component type:DNA LINKING

Chemical Identifiers

ProgramVersionName
ACDLabs10.041-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-5-nitro-1H-indole
OpenEye OEToolkits1.5.0[(2R,3S,5R)-3-hydroxy-5-(5-nitroindol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04[O-][N+](=O)c2cc1ccn(c1cc2)C3OC(C(O)C3)COP(=O)(O)O
SMILES_CANONICALCACTVS3.341O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2ccc3cc(ccc23)[N+]([O-])=O
SMILESCACTVS3.341O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2ccc3cc(ccc23)[N+]([O-])=O
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc2c(ccn2[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)cc1[N+](=O)[O-]
SMILESOpenEye OEToolkits1.5.0c1cc2c(ccn2C3CC(C(O3)COP(=O)(O)O)O)cc1[N+](=O)[O-]
InChIInChI1.03InChI=1S/C13H15N2O8P/c16-11-6-13(23-12(11)7-22-24(19,20)21)14-4-3-8-5-9(15(17)18)1-2-10(8)14/h1-5,11-13,16H,6-7H2,(H2,19,20,21)/t11-,12+,13+/m0/s1
InChIKeyInChI1.03FQCJFJRLZCIFHB-YNEHKIRRSA-N

225158

건을2024-09-18부터공개중

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