US4
Summary
| Name: | [(2R,3S,5R)-3-({[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxytetrahydrofuran-2-yl]methoxy}methoxy)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate |
| Formula: | C21 H28 N7 O11 P |
| Formal charge: | 0 |
| Formula weight: | 585.461 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | [(2R,3S,5R)-3-({[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxytetrahydrofuran-2-yl]methoxy}methoxy)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate (non-preferred name) |
| OpenEye OEToolkits | 1.7.6 | [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxymethoxy]-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1C(=CN(C(=O)N1)C5OC(COP(=O)(O)O)C(OCOCC4OC(n3cnc2c(ncnc23)N)CC4O)C5)C |
| InChI | InChI | 1.03 | InChI=1S/C21H28N7O11P/c1-10-4-27(21(31)26-20(10)30)16-3-12(14(39-16)6-37-40(32,33)34)36-9-35-5-13-11(29)2-15(38-13)28-8-25-17-18(22)23-7-24-19(17)28/h4,7-8,11-16,29H,2-3,5-6,9H2,1H3,(H2,22,23,24)(H,26,30,31)(H2,32,33,34)/t11-,12-,13+,14+,15+,16+/m0/s1 |
| InChIKey | InChI | 1.03 | KEPSJDYQWMTMPP-KPRKPIBOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=CN([C@H]2C[C@H](OCOC[C@H]3O[C@H](C[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O |
| SMILES | CACTVS | 3.385 | CC1=CN([CH]2C[CH](OCOC[CH]3O[CH](C[CH]3O)n4cnc5c(N)ncnc45)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)OCOC[C@@H]3[C@H](C[C@@H](O3)n4cnc5c4ncnc5N)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)OCOCC3C(CC(O3)n4cnc5c4ncnc5N)O |
