A1EIP
Summary
| Name: | 2'3'-cGMP-UMP |
| Synonyms: | 1-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrimidine-2,4-dione |
| Formula: | C19 H23 N7 O15 P2 |
| Formal charge: | 0 |
| Formula weight: | 651.371 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-17-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-8-yl]pyrimidine-2,4-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C19H23N7O15P2/c20-18-23-14-9(15(30)24-18)21-5-26(14)17-13-10(28)6(38-17)3-36-42(32,33)40-12-7(4-37-43(34,35)41-13)39-16(11(12)29)25-2-1-8(27)22-19(25)31/h1-2,5-7,10-13,16-17,28-29H,3-4H2,(H,32,33)(H,34,35)(H,22,27,31)(H3,20,23,24,30)/t6-,7-,10-,11-,12-,13-,16-,17-/m1/s1 |
| InChIKey | InChI | 1.06 | ADNJBFPPBZBFRD-VMIOUTBZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC(=O)c2ncn([C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]5[C@@H](O)[C@@H](O[C@@H]5CO[P](O)(=O)O[C@@H]3[C@@H]4O)N6C=CC(=O)NC6=O)c2N1 |
| SMILES | CACTVS | 3.385 | NC1=NC(=O)c2ncn([CH]3O[CH]4CO[P](O)(=O)O[CH]5[CH](O)[CH](O[CH]5CO[P](O)(=O)O[CH]3[CH]4O)N6C=CC(=O)NC6=O)c2N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1nc2c(n1[C@H]3[C@H]4[C@@H]([C@H](O3)COP(=O)(O[C@@H]5[C@@H](COP(=O)(O4)O)O[C@H]([C@@H]5O)N6C=CC(=O)NC6=O)O)O)NC(=NC2=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1nc2c(n1C3C4C(C(O3)COP(=O)(OC5C(COP(=O)(O4)O)OC(C5O)N6C=CC(=O)NC6=O)O)O)NC(=NC2=O)N |
