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
Program | Version | Name |
ACDLabs | 12.01 | {[(2R)-2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methyl]-3-(2-phosphonoethoxy)propoxy]methyl}phosphonic acid |
OpenEye OEToolkits | 2.0.7 | [(2~{R})-2-[(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)methyl]-3-(2-phosphonoethoxy)propoxy]methylphosphonic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=P(O)(O)CCOCC(COCP(=O)(O)O)Cn1cnc2c1N=C(N)NC2=O |
InChI | InChI | 1.06 | InChI=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 |
InChIKey | InChI | 1.06 | VTOAZXSSULBZBZ-MRVPVSSYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2n(C[C@H](COCC[P](O)(O)=O)COC[P](O)(O)=O)cnc2C(=O)N1 |
SMILES | CACTVS | 3.385 | NC1=Nc2n(C[CH](COCC[P](O)(O)=O)COC[P](O)(O)=O)cnc2C(=O)N1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1nc2c(n1C[C@H](COCCP(=O)(O)O)COCP(=O)(O)O)N=C(NC2=O)N |
SMILES | OpenEye OEToolkits | 2.0.7 | c1nc2c(n1CC(COCCP(=O)(O)O)COCP(=O)(O)O)N=C(NC2=O)N |