C4J
Summary
| Name: | (5S)-5-{3-[(3S)-3-amino-3-carboxypropyl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl}-2,5-anhydro-1-O-phosphono-L-arabinitol |
| Formula: | C14 H22 N3 O11 P |
| Formal charge: | 0 |
| Formula weight: | 439.312 Da |
| Component type: | RNA linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5S)-5-{3-[(3S)-3-amino-3-carboxypropyl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl}-2,5-anhydro-1-O-phosphono-L-arabinitol |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-2-azanyl-4-[5-[(2~{S},3~{R},4~{S},5~{S})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]-3-methyl-2,6-bis(oxidanylidene)pyrimidin-1-yl]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C=1N(C(=O)N(CCC(N)C(O)=O)C(C=1C2C(C(C(O2)COP(=O)(O)O)O)O)=O)C |
| InChI | InChI | 1.03 | InChI=1S/C14H22N3O11P/c1-16-4-6(12(20)17(14(16)23)3-2-7(15)13(21)22)11-10(19)9(18)8(28-11)5-27-29(24,25)26/h4,7-11,18-19H,2-3,5,15H2,1H3,(H,21,22)(H2,24,25,26)/t7-,8-,9+,10+,11-/m0/s1 |
| InChIKey | InChI | 1.03 | BVRIEBGMUPJSJF-DAWVFNFOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C=C([C@@H]2O[C@@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N(CC[C@H](N)C(O)=O)C1=O |
| SMILES | CACTVS | 3.385 | CN1C=C([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(=O)N(CC[CH](N)C(O)=O)C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CN1C=C(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 | 2.0.6 | CN1C=C(C(=O)N(C1=O)CCC(C(=O)O)N)C2C(C(C(O2)COP(=O)(O)O)O)O |
