6ZA
Summary
| Name: | 2-amino-9-[(2R,4aR,6R,7R,7aS)-2,7-dihydroxy-2-sulfanylidenetetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3,9-dihydro-6H-purin-6-one |
| Formula: | C10 H12 N5 O6 P S |
| Formal charge: | 0 |
| Formula weight: | 361.271 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-amino-9-[(2R,4aR,6R,7R,7aS)-2,7-dihydroxy-2-sulfanylidenetetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3,9-dihydro-6H-purin-6-one |
| OpenEye OEToolkits | 2.0.5 | 9-[(4~{a}~{R},6~{R},7~{R},7~{a}~{S})-2,7-bis(oxidanyl)-2-sulfanylidene-4~{a},6,7,7~{a}-tetrahydro-4~{H}-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-azanyl-3~{H}-purin-6-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N=4C(c3ncn(C2OC1COP(=S)(OC1C2O)O)c3NC=4N)=O |
| InChI | InChI | 1.03 | InChI=1S/C10H12N5O6PS/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(20-9)1-19-22(18,23)21-6/h2-3,5-6,9,16H,1H2,(H,18,23)(H3,11,13,14,17)/t3-,5-,6-,9-,22-/m1/s1 |
| InChIKey | InChI | 1.03 | JZAJZXRXCHCRMU-KVBUDSETSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC(=O)c2ncn([C@@H]3O[C@@H]4CO[P@@](O)(=S)O[C@H]4[C@H]3O)c2N1 |
| SMILES | CACTVS | 3.385 | NC1=NC(=O)c2ncn([CH]3O[CH]4CO[P](O)(=S)O[CH]4[CH]3O)c2N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | c1nc2c(n1[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=S)(O4)O)O)NC(=NC2=O)N |
| SMILES | OpenEye OEToolkits | 2.0.5 | c1nc2c(n1C3C(C4C(O3)COP(=S)(O4)O)O)NC(=NC2=O)N |
