E0V
Summary
| Name: | 4-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-2,7-bis(methylamino)pyrido[3',2':4,5]thieno[3,2-d]pyrimidine |
| Formula: | C21 H27 N7 O6 S |
| Formal charge: | 0 |
| Formula weight: | 505.547 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-2,7-bis(methylamino)pyrido[3',2':4,5]thieno[3,2-d]pyrimidine |
| OpenEye OEToolkits | 2.0.6 | (2~{S},3~{S},4~{S},5~{R},6~{R})-6-[4-[4,11-bis(methylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-6-yl]piperazin-1-yl]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C5(O)C(C(C(N1CCN(CC1)c4c3c(c2ccc(nc2s3)NC)nc(NC)n4)OC5C(=O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C21H27N7O6S/c1-22-10-4-3-9-11-16(35-18(9)24-10)17(26-21(23-2)25-11)27-5-7-28(8-6-27)19-14(31)12(29)13(30)15(34-19)20(32)33/h3-4,12-15,19,29-31H,5-8H2,1-2H3,(H,22,24)(H,32,33)(H,23,25,26)/t12-,13-,14+,15-,19+/m0/s1 |
| InChIKey | InChI | 1.03 | FTTVFXSMHOJZPZ-KVMGVCFTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNc1ccc2c(sc3c(nc(NC)nc23)N4CCN(CC4)[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)n1 |
| SMILES | CACTVS | 3.385 | CNc1ccc2c(sc3c(nc(NC)nc23)N4CCN(CC4)[CH]5O[CH]([CH](O)[CH](O)[CH]5O)C(O)=O)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CNc1ccc2c3c(c(nc(n3)NC)N4CCN(CC4)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)sc2n1 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CNc1ccc2c3c(c(nc(n3)NC)N4CCN(CC4)C5C(C(C(C(O5)C(=O)O)O)O)O)sc2n1 |
