9WY
Summary
| Name: | 1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-3-O-phosphono-D-ribitol |
| Formula: | C17 H21 N4 O9 P |
| Formal charge: | 0 |
| Formula weight: | 456.344 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-3-O-phosphono-D-ribitol |
| OpenEye OEToolkits | 2.0.6 | [(3~{S},4~{R})-1-[7,8-dimethyl-2,4-bis(oxidanylidene)benzo[g]pteridin-10-yl]-2,4,5-tris(oxidanyl)pentan-3-yl] dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1=3C(=Nc2c(N1CC(C(C(CO)O)OP(O)(O)=O)O)cc(c(C)c2)C)C(=O)NC(N=3)=O |
| InChI | InChI | 1.03 | InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(23)14(12(24)6-22)30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11?,12-,14+/m1/s1 |
| InChIKey | InChI | 1.03 | XTUPYSORVVXTTQ-AOUZGSJDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O[P](O)(O)=O)[C@H](O)CO)c2cc1C |
| SMILES | CACTVS | 3.385 | Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O[P](O)(O)=O)[CH](O)CO)c2cc1C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC([C@@H]([C@@H](CO)O)OP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)OP(=O)(O)O)O |
