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9YP

Summary
Name:{[(2R)-2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methyl]-3-(2-phosphonoethoxy)propoxy]methyl}phosphonic acid
Formula:C12 H21 N5 O9 P2
Formal charge:0
Formula weight:441.271 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01{[(2R)-2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methyl]-3-(2-phosphonoethoxy)propoxy]methyl}phosphonic acid
OpenEye OEToolkits2.0.7[(2~{R})-2-[(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)methyl]-3-(2-phosphonoethoxy)propoxy]methylphosphonic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=P(O)(O)CCOCC(COCP(=O)(O)O)Cn1cnc2c1N=C(N)NC2=O
InChIInChI1.06InChI=1S/C12H21N5O9P2/c13-12-15-10-9(11(18)16-12)14-6-17(10)3-8(5-26-7-28(22,23)24)4-25-1-2-27(19,20)21/h6,8H,1-5,7H2,(H2,19,20,21)(H2,22,23,24)(H3,13,15,16,18)/t8-/m1/s1
InChIKeyInChI1.06VTOAZXSSULBZBZ-MRVPVSSYSA-N
SMILES_CANONICALCACTVS3.385NC1=Nc2n(C[C@H](COCC[P](O)(O)=O)COC[P](O)(O)=O)cnc2C(=O)N1
SMILESCACTVS3.385NC1=Nc2n(C[CH](COCC[P](O)(O)=O)COC[P](O)(O)=O)cnc2C(=O)N1
SMILES_CANONICALOpenEye OEToolkits2.0.7c1nc2c(n1C[C@H](COCCP(=O)(O)O)COCP(=O)(O)O)N=C(NC2=O)N
SMILESOpenEye OEToolkits2.0.7c1nc2c(n1CC(COCCP(=O)(O)O)COCP(=O)(O)O)N=C(NC2=O)N

217705

数据于2024-03-27公开中

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