UY4
Summary
| Name: | (2S,3S)-2-{[(9-{(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]tetrahydrofuran-2-yl}-9H-purin-6-yl)carbamoyl]amino}-3-hydroxybutanoic acid |
| Formula: | C15 H21 N6 O11 P |
| Formal charge: | 0 |
| Formula weight: | 492.335 Da |
| Component type: | RNA linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,3S)-2-{[(9-{(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]tetrahydrofuran-2-yl}-9H-purin-6-yl)carbamoyl]amino}-3-hydroxybutanoic acid (non-preferred name) |
| OpenEye OEToolkits | 2.0.7 | (2~{S},3~{S})-2-[[9-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]-3-oxidanyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c23n(C1OC(C(C1O)O)COP(O)(=O)O)cnc2c(ncn3)NC(NC(C(=O)O)C(C)O)=O |
| InChI | InChI | 1.03 | InChI=1S/C15H21N6O11P/c1-5(22)7(14(25)26)19-15(27)20-11-8-12(17-3-16-11)21(4-18-8)13-10(24)9(23)6(32-13)2-31-33(28,29)30/h3-7,9-10,13,22-24H,2H2,1H3,(H,25,26)(H2,28,29,30)(H2,16,17,19,20,27)/t5-,6+,7-,9+,10+,13+/m0/s1 |
| InChIKey | InChI | 1.03 | BHFCEFYJTLMMEQ-SDZKHPBCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](O)[C@H](NC(=O)Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](O)[CH](NC(=O)Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]([C@@H](C(=O)O)NC(=O)Nc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(C(=O)O)NC(=O)Nc1c2c(ncn1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)O |
