H3I
Summary
| Name: | (2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(7~{H}-purin-6-ylcarbamoyl)amino]-2-azanyl-butanoic acid |
| Formula: | C20 H24 N12 O6 |
| Formal charge: | 0 |
| Formula weight: | 528.481 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(7~{H}-purin-6-ylcarbamoyl)amino]-2-azanyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C20H24N12O6/c21-8(19(35)36)1-2-31(20(37)30-16-11-15(25-4-23-11)26-6-27-16)3-9-12(33)13(34)18(38-9)32-7-29-10-14(22)24-5-28-17(10)32/h4-9,12-13,18,33-34H,1-3,21H2,(H,35,36)(H2,22,24,28)(H2,23,25,26,27,30,37)/t8-,9+,12-,13?,18+/m0/s1 |
| InChIKey | InChI | 1.06 | OORXHLVXCSLOBF-WXSQNYJTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CCN(C[C@H]1O[C@H]([C@@H](O)[C@H]1O)n2cnc3c(N)ncnc23)C(=O)Nc4ncnc5nc[nH]c45)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](CCN(C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(=O)Nc4ncnc5nc[nH]c45)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1[nH]c2c(n1)ncnc2NC(=O)N(CC[C@@H](C(=O)O)N)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1[nH]c2c(n1)ncnc2NC(=O)N(CCC(C(=O)O)N)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O |
