6D3
Summary
| Name: | (2S)-2-amino-4-[(3-{4-[(2S)-2-amino-2-carboxyethyl]-1H-1,2,3-triazol-1-yl}propyl){[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}amino]butanoic acid (non-preferred name) |
| Formula: | C22 H33 N11 O7 |
| Formal charge: | 0 |
| Formula weight: | 563.567 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-amino-4-[(3-{4-[(2S)-2-amino-2-carboxyethyl]-1H-1,2,3-triazol-1-yl}propyl){[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}amino]butanoic acid (non-preferred name) |
| OpenEye OEToolkits | 2.0.4 | (2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[4-[(2~{S})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]-1,2,3-triazol-1-yl]propyl]amino]-2-azanyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(N)CCN(CC1OC(C(O)C1O)n2cnc3c2ncnc3N)CCCn4nnc(c4)CC(C(O)=O)N |
| InChI | InChI | 1.03 | InChI=1S/C22H33N11O7/c23-12(21(36)37)2-5-31(3-1-4-32-7-11(29-30-32)6-13(24)22(38)39)8-14-16(34)17(35)20(40-14)33-10-28-15-18(25)26-9-27-19(15)33/h7,9-10,12-14,16-17,20,34-35H,1-6,8,23-24H2,(H,36,37)(H,38,39)(H2,25,26,27)/t12-,13-,14+,16+,17+,20+/m0/s1 |
| InChIKey | InChI | 1.03 | ADSMXCDKXYTNGH-WPWKUSFZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CCN(CCCn1cc(C[C@H](N)C(O)=O)nn1)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](CCN(CCCn1cc(C[CH](N)C(O)=O)nn1)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | c1c(nnn1CCCN(CC[C@@H](C(=O)O)N)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)C[C@@H](C(=O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.4 | c1c(nnn1CCCN(CCC(C(=O)O)N)CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CC(C(=O)O)N |
