UWC
Summary
| Name: | methyl (2~{S})-2-azanyl-3-[[3-[[3-ethyl-2,6-bis(oxidanylidene)-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purin-7-yl]methyl]phenyl]carbonylamino]propanoate |
| Formula: | C27 H32 N8 O5 |
| Formal charge: | 0 |
| Formula weight: | 548.594 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | methyl (2~{S})-2-azanyl-3-[[3-[[3-ethyl-2,6-bis(oxidanylidene)-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purin-7-yl]methyl]phenyl]carbonylamino]propanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H32N8O5/c1-3-34-23-22(25(37)32-27(34)39)35(21(31-23)12-18-15-33-10-5-4-9-20(33)30-18)14-16-7-6-8-17(11-16)24(36)29-13-19(28)26(38)40-2/h6-8,11,15,19H,3-5,9-10,12-14,28H2,1-2H3,(H,29,36)(H,32,37,39)/t19-/m0/s1 |
| InChIKey | InChI | 1.06 | OQKHEXPFNSCIHH-IBGZPJMESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN1C(=O)NC(=O)c2n(Cc3cccc(c3)C(=O)NC[C@H](N)C(=O)OC)c(Cc4cn5CCCCc5n4)nc12 |
| SMILES | CACTVS | 3.385 | CCN1C(=O)NC(=O)c2n(Cc3cccc(c3)C(=O)NC[CH](N)C(=O)OC)c(Cc4cn5CCCCc5n4)nc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCN1c2c(n(c(n2)Cc3cn4c(n3)CCCC4)Cc5cccc(c5)C(=O)NC[C@@H](C(=O)OC)N)C(=O)NC1=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCN1c2c(n(c(n2)Cc3cn4c(n3)CCCC4)Cc5cccc(c5)C(=O)NCC(C(=O)OC)N)C(=O)NC1=O |
