DTW
Summary
| Name: | [(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-(4-diazanyl-4-oxidanylidene-butyl)sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino-azanylidene-azanium |
| Formula: | C14 H21 N10 O4 S |
| Formal charge: | 1 |
| Formula weight: | 425.446 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | [(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-(4-diazanyl-4-oxidanylidene-butyl)sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino-azanylidene-azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C14H20N10O4S/c15-11-8-12(19-5-18-11)24(14(21-8)29-3-1-2-7(25)22-16)13-10(27)9(26)6(28-13)4-20-23-17/h5-6,9-10,13,16,26-27H,1-4H2,(H4,15,17,18,19,20)/p+1/t6-,9-,10-,13-/m1/s1 |
| InChIKey | InChI | 1.03 | PSBUMRASHOCLGO-ZRFIDHNTSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | NNC(=O)CCCSc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CN=[N+]=N)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | NNC(=O)CCCSc1nc2c(N)ncnc2n1[CH]3O[CH](CN=[N+]=N)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1nc(c2c(n1)n(c(n2)SCCCC(=O)NN)[C@H]3[C@@H]([C@@H]([C@H](O3)CN=[N+]=N)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1nc(c2c(n1)n(c(n2)SCCCC(=O)NN)C3C(C(C(O3)CN=[N+]=N)O)O)N |
