3ZE
Summary
| Name: | {2-[(3S,4R)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl}phosphonic acid |
| Formula: | C11 H15 N6 O6 P |
| Formal charge: | 0 |
| Formula weight: | 358.247 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {2-[(3S,4R)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl}phosphonic acid |
| OpenEye OEToolkits | 1.7.6 | [2-[(3S,4R)-3-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-4-oxidanyl-pyrrolidin-1-yl]-2-oxidanylidene-ethyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N3CC(n1c2N=C(N)NC(=O)c2nc1)C(O)C3)CP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C11H15N6O6P/c12-11-14-9-8(10(20)15-11)13-4-17(9)5-1-16(2-6(5)18)7(19)3-24(21,22)23/h4-6,18H,1-3H2,(H2,21,22,23)(H3,12,14,15,20)/t5-,6+/m0/s1 |
| InChIKey | InChI | 1.03 | PIHCTBQWWHFPNB-NTSWFWBYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2n(cnc2C(=O)N1)[C@H]3CN(C[C@H]3O)C(=O)C[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | NC1=Nc2n(cnc2C(=O)N1)[CH]3CN(C[CH]3O)C(=O)C[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1nc2c(n1[C@H]3CN(C[C@H]3O)C(=O)CP(=O)(O)O)N=C(NC2=O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1nc2c(n1C3CN(CC3O)C(=O)CP(=O)(O)O)N=C(NC2=O)N |
