QMD
Summary
| Name: | 2-[oxidanyl-[(2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-[2,4,8-tris(oxidanylidene)-1,9-dihydropyrimido[4,5-b]quinolin-10-yl]pentoxy]phosphoryl]oxyprop-2-enoic acid |
| Formula: | C19 H20 N3 O12 P |
| Formal charge: | 0 |
| Formula weight: | 513.349 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-O-[(S)-[(1-carboxyethenyl)oxy](hydroxy)phosphoryl]-1-deoxy-1-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-D-ribitol |
| OpenEye OEToolkits | 2.0.7 | 2-[oxidanyl-[(2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-[8-oxidanyl-2,4-bis(oxidanylidene)pyrimido[4,5-b]quinolin-10-yl]pentoxy]phosphoryl]oxyprop-2-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(C(O)C(CN2C=3C(=Cc1ccc(O)cc12)C(=O)NC(N=3)=O)O)(O)COP(O)(=O)O\C(=C)C(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C19H20N3O12P/c1-8(18(28)29)34-35(31,32)33-7-14(25)15(26)13(24)6-22-12-5-10(23)3-2-9(12)4-11-16(22)20-19(30)21-17(11)27/h2-5,13-15,23-26H,1,6-7H2,(H,28,29)(H,31,32)(H,21,27,30)/t13-,14+,15-/m0/s1 |
| InChIKey | InChI | 1.03 | QMXZMTIOXGWNQW-ZNMIVQPWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H](CO[P](O)(=O)OC(=C)C(O)=O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2C=C3C(=O)NC(=O)N=C13 |
| SMILES | CACTVS | 3.385 | O[CH](CO[P](O)(=O)OC(=C)C(O)=O)[CH](O)[CH](O)CN1c2cc(O)ccc2C=C3C(=O)NC(=O)N=C13 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C=C(C(=O)O)OP(=O)(O)OC[C@H]([C@H]([C@H](CN1c2cc(ccc2C=C3C1=NC(=O)NC3=O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C=C(C(=O)O)OP(=O)(O)OCC(C(C(CN1c2cc(ccc2C=C3C1=NC(=O)NC3=O)O)O)O)O |
