XSX
Summary
| Name: | 3-[(3R)-3-amino-3-carboxypropyl]uridine 5'-(dihydrogen phosphate) |
| Formula: | C13 H20 N3 O11 P |
| Formal charge: | 0 |
| Formula weight: | 425.285 Da |
| Component type: | RNA linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-[(3R)-3-amino-3-carboxypropyl]uridine 5'-(dihydrogen phosphate) |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-2-azanyl-4-[3-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]-2,6-bis(oxidanylidene)pyrimidin-1-yl]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(N)CCN1C(=O)C=CN(C1=O)C1OC(COP(=O)(O)O)C(O)C1O |
| InChI | InChI | 1.06 | InChI=1S/C13H20N3O11P/c14-6(12(20)21)1-3-15-8(17)2-4-16(13(15)22)11-10(19)9(18)7(27-11)5-26-28(23,24)25/h2,4,6-7,9-11,18-19H,1,3,5,14H2,(H,20,21)(H2,23,24,25)/t6-,7-,9-,10-,11-/m1/s1 |
| InChIKey | InChI | 1.06 | CJKRCYMKRHIIKR-JBSYKWBFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@H](CCN1C(=O)C=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C1=O)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](CCN1C(=O)C=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C1=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1=CN(C(=O)N(C1=O)CC[C@H](C(=O)O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1=CN(C(=O)N(C1=O)CCC(C(=O)O)N)C2C(C(C(O2)COP(=O)(O)O)O)O |
