H07
Summary
| Name: | (2S,4aR,6R,7R,7aR)-6-{6-amino-8-[(4-chlorophenyl)sulfanyl]-9H-purin-9-yl}-7-methoxytetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ol 2-oxide |
| Formula: | C17 H17 Cl N5 O6 P S |
| Formal charge: | 0 |
| Formula weight: | 485.839 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,4aR,6R,7R,7aR)-6-{6-amino-8-[(4-chlorophenyl)sulfanyl]-9H-purin-9-yl}-7-methoxytetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ol 2-oxide |
| OpenEye OEToolkits | 1.7.6 | 9-[(4aR,6R,7R,7aR)-7-methoxy-2-oxidanyl-2-oxidanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-(4-chlorophenyl)sulfanyl-purin-6-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc5ccc(Sc2nc1c(ncnc1n2C4OC3COP(=O)(OC3C4OC)O)N)cc5 |
| InChI | InChI | 1.03 | InChI=1S/C17H17ClN5O6PS/c1-26-13-12-10(6-27-30(24,25)29-12)28-16(13)23-15-11(14(19)20-7-21-15)22-17(23)31-9-4-2-8(18)3-5-9/h2-5,7,10,12-13,16H,6H2,1H3,(H,24,25)(H2,19,20,21)/t10-,12-,13-,16-/m1/s1 |
| InChIKey | InChI | 1.03 | BCGHHRAUZWOTNH-XNIJJKJLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@@H]1[C@@H]2O[P](O)(=O)OC[C@H]2O[C@H]1n3c(Sc4ccc(Cl)cc4)nc5c(N)ncnc35 |
| SMILES | CACTVS | 3.385 | CO[CH]1[CH]2O[P](O)(=O)OC[CH]2O[CH]1n3c(Sc4ccc(Cl)cc4)nc5c(N)ncnc35 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CO[C@@H]1[C@H]2[C@@H](COP(=O)(O2)O)O[C@H]1n3c4c(c(ncn4)N)nc3Sc5ccc(cc5)Cl |
| SMILES | OpenEye OEToolkits | 1.7.6 | COC1C2C(COP(=O)(O2)O)OC1n3c4c(c(ncn4)N)nc3Sc5ccc(cc5)Cl |
