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Summary
Name:1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)PYRIMIDIN-2(1H)-ONE
Synonyms:2'-DEOXYZEBULARINE-5'-MONOPHOSPHATE
Formula:C9 H13 N2 O7 P
Formal charge:0
Formula weight:292.182 Da
Component type:DNA LINKING

Chemical Identifiers

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

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C1N=CC=CN1C2OC(C(O)C2)COP(=O)(O)O
SMILES_CANONICALCACTVS3.341O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC=NC2=O
SMILESCACTVS3.341O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=CC=NC2=O
SMILES_CANONICALOpenEye OEToolkits1.5.0C1[C@@H]([C@H](O[C@H]1N2C=CC=NC2=O)COP(=O)(O)O)O
SMILESOpenEye OEToolkits1.5.0C1C(C(OC1N2C=CC=NC2=O)COP(=O)(O)O)O
InChIInChI1.03InChI=1S/C9H13N2O7P/c12-6-4-8(11-3-1-2-10-9(11)13)18-7(6)5-17-19(14,15)16/h1-3,6-8,12H,4-5H2,(H2,14,15,16)/t6-,7+,8+/m0/s1
InChIKeyInChI1.03KOQACCDGALTLCX-XLPZGREQSA-N

218853

PDB entries from 2024-04-24

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