8QI
Summary
| Name: | ({(2S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-[(2S)-2-hydroxy-2-phosphonoethoxy]propoxy}methyl)phosphonic acid |
| Formula: | C11 H19 N5 O10 P2 |
| Formal charge: | 0 |
| Formula weight: | 443.244 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | ({(2S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-[(2S)-2-hydroxy-2-phosphonoethoxy]propoxy}methyl)phosphonic acid |
| OpenEye OEToolkits | 2.0.7 | [(2~{S})-3-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-2-[(2~{S})-2-oxidanyl-2-phosphono-ethoxy]propoxy]methylphosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)COCC(OCC(O)P(=O)(O)O)Cn1cnc2c1N=C(N)NC2=O |
| InChI | InChI | 1.03 | InChI=1S/C11H19N5O10P2/c12-11-14-9-8(10(18)15-11)13-4-16(9)1-6(2-25-5-27(19,20)21)26-3-7(17)28(22,23)24/h4,6-7,17H,1-3,5H2,(H2,19,20,21)(H2,22,23,24)(H3,12,14,15,18)/t6-,7-/m0/s1 |
| InChIKey | InChI | 1.03 | BCERVIXRVPEQOK-BQBZGAKWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2n(C[C@@H](COC[P](O)(O)=O)OC[C@@H](O)[P](O)(O)=O)cnc2C(=O)N1 |
| SMILES | CACTVS | 3.385 | NC1=Nc2n(C[CH](COC[P](O)(O)=O)OC[CH](O)[P](O)(O)=O)cnc2C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1nc2c(n1C[C@@H](COCP(=O)(O)O)OC[C@@H](O)P(=O)(O)O)N=C(NC2=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1nc2c(n1CC(COCP(=O)(O)O)OCC(O)P(=O)(O)O)N=C(NC2=O)N |
