75G
Summary
| Name: | (2S,4aR,6R,7R,7aS)-6-(6-amino-2-chloro-9H-purin-9-yl)-7-hydroxy-2-sulfanyltetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-2-one |
| Synonyms: | Sp-2-Cl-cAMPS 2-Chloroadenosine-3', 5'-cyclic monophosphorothioate, Sp-isomer |
| Formula: | C10 H11 Cl N5 O5 P S |
| Formal charge: | 0 |
| Formula weight: | 379.717 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,4aR,6R,7R,7aS)-6-(6-amino-2-chloro-9H-purin-9-yl)-7-hydroxy-2-sulfanyltetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-2-one |
| OpenEye OEToolkits | 2.0.5 | (2~{S},4~{a}~{R},6~{R},7~{R},7~{a}~{S})-6-(6-azanyl-2-chloranyl-purin-9-yl)-2-oxidanylidene-2-sulfanyl-4~{a},6,7,7~{a}-tetrahydro-4~{H}-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c4(nc3n(C2OC1COP(S)(=O)OC1C2O)cnc3c(N)n4)Cl |
| InChI | InChI | 1.03 | InChI=1S/C10H11ClN5O5PS/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-5(17)6-3(20-9)1-19-22(18,23)21-6/h2-3,5-6,9,17H,1H2,(H,18,23)(H2,12,14,15)/t3-,5-,6-,9-,22+/m1/s1 |
| InChIKey | InChI | 1.03 | PMTFGHJSNPKVBG-FHIGPPGSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1nc(Cl)nc2n(cnc12)[C@@H]3O[C@@H]4CO[P@@](S)(=O)O[C@H]4[C@H]3O |
| SMILES | CACTVS | 3.385 | Nc1nc(Cl)nc2n(cnc12)[CH]3O[CH]4CO[P](S)(=O)O[CH]4[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@@](=O)(O4)S)O)Cl)N |
| SMILES | OpenEye OEToolkits | 2.0.5 | c1nc2c(nc(nc2n1C3C(C4C(O3)COP(=O)(O4)S)O)Cl)N |
