J4G
Summary
| Name: | 3'-deoxy-3'-[(L-alpha-glutamyl)amino]adenosine 5'-(dihydrogen phosphate) |
| Formula: | C15 H22 N7 O9 P |
| Formal charge: | 0 |
| Formula weight: | 475.35 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3'-deoxy-3'-[(L-alpha-glutamyl)amino]adenosine 5'-(dihydrogen phosphate) |
| OpenEye OEToolkits | 2.0.6 | (4~{S})-5-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-2-(phosphonooxymethyl)oxolan-3-yl]amino]-4-azanyl-5-oxidanylidene-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NC(C(NC3C(C(n2c1c(c(ncn1)N)nc2)OC3COP(O)(=O)O)O)=O)CCC(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C15H22N7O9P/c16-6(1-2-8(23)24)14(26)21-9-7(3-30-32(27,28)29)31-15(11(9)25)22-5-20-10-12(17)18-4-19-13(10)22/h4-7,9,11,15,25H,1-3,16H2,(H,21,26)(H,23,24)(H2,17,18,19)(H2,27,28,29)/t6-,7+,9+,11+,15+/m0/s1 |
| InChIKey | InChI | 1.03 | SDRBGGWQNQDMBH-HQMNMZSFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CCC(O)=O)C(=O)N[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23 |
| SMILES | CACTVS | 3.385 | N[CH](CCC(O)=O)C(=O)N[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)NC(=O)[C@H](CCC(=O)O)N)O)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)NC(=O)C(CCC(=O)O)N)O)N |
