J1F
Summary
| Name: | ((2-(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carboxamido)-N-(2-((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)amino)-2-oxoethyl)acetamido)methyl)phosphonic acid |
| Synonyms: | 5'-{[N-(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)glycyl-N-(phosphonomethyl)glycyl]amino}-5'-deoxyadenosine |
| Formula: | C24 H32 N13 O10 P |
| Formal charge: | 0 |
| Formula weight: | 693.566 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-{[N-(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)glycyl-N-(phosphonomethyl)glycyl]amino}-5'-deoxyadenosine |
| OpenEye OEToolkits | 2.0.6 | [[2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]-2-oxidanylidene-ethyl]-[2-[(2-azanyl-7,7-dimethyl-4-oxidanylidene-3,8-dihydropteridin-6-yl)carbonylamino]ethanoyl]amino]methylphosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(N(CC(NCC3C(C(C(n2cnc1c(ncnc12)N)O3)O)O)=O)C(=O)CNC(C=5C(C)(C)NC4=C(C(=O)NC(=N4)N)N=5)=O)P(O)(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C24H32N13O10P/c1-24(2)16(32-13-18(35-24)33-23(26)34-20(13)42)21(43)28-4-11(39)36(8-48(44,45)46)5-10(38)27-3-9-14(40)15(41)22(47-9)37-7-31-12-17(25)29-6-30-19(12)37/h6-7,9,14-15,22,40-41H,3-5,8H2,1-2H3,(H,27,38)(H,28,43)(H2,25,29,30)(H2,44,45,46)(H4,26,33,34,35,42)/t9-,14-,15-,22-/m1/s1 |
| InChIKey | InChI | 1.03 | IHZBIHWJVSGIOO-MDNHXVGFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(C)NC2=C(N=C1C(=O)NCC(=O)N(CC(=O)NC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C[P](O)(O)=O)C(=O)NC(=N2)N |
| SMILES | CACTVS | 3.385 | CC1(C)NC2=C(N=C1C(=O)NCC(=O)N(CC(=O)NC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C[P](O)(O)=O)C(=O)NC(=N2)N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC1(C(=NC2=C(N1)N=C(NC2=O)N)C(=O)NCC(=O)N(CC(=O)NC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)CP(=O)(O)O)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1(C(=NC2=C(N1)N=C(NC2=O)N)C(=O)NCC(=O)N(CC(=O)NCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)CP(=O)(O)O)C |
