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4X7

Summary
Name:(2-{[(2S)-1-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3-hydroxypropan-2-yl]oxy}ethyl)phosphonic acid
Formula:C10 H16 N5 O6 P
Formal charge:0
Formula weight:333.238 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2-{[(2S)-1-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3-hydroxypropan-2-yl]oxy}ethyl)phosphonic acid
OpenEye OEToolkits1.9.22-[(2S)-1-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-propan-2-yl]oxyethylphosphonic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c12c(C(=O)NC(N)=N1)ncn2CC(OCCP(O)(O)=O)CO
InChIInChI1.03InChI=1S/C10H16N5O6P/c11-10-13-8-7(9(17)14-10)12-5-15(8)3-6(4-16)21-1-2-22(18,19)20/h5-6,16H,1-4H2,(H2,18,19,20)(H3,11,13,14,17)/t6-/m0/s1
InChIKeyInChI1.03CRTHRZMQPBKEQP-LURJTMIESA-N
SMILES_CANONICALCACTVS3.385NC1=Nc2n(C[C@@H](CO)OCC[P](O)(O)=O)cnc2C(=O)N1
SMILESCACTVS3.385NC1=Nc2n(C[CH](CO)OCC[P](O)(O)=O)cnc2C(=O)N1
SMILES_CANONICALOpenEye OEToolkits1.9.2c1nc2c(n1C[C@@H](CO)OCCP(=O)(O)O)N=C(NC2=O)N
SMILESOpenEye OEToolkits1.9.2c1nc2c(n1CC(CO)OCCP(=O)(O)O)N=C(NC2=O)N

222415

PDB entries from 2024-07-10

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