K2H
Summary
| Name: | (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-(6-azanyl-9~{H}-purin-8-yl)prop-2-ynyl-methyl-amino]methyl]oxolane-3,4-diol |
| Formula: | C19 H21 N11 O3 |
| Formal charge: | 0 |
| Formula weight: | 451.442 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-(6-azanyl-9~{H}-purin-8-yl)prop-2-ynyl-methyl-amino]methyl]oxolane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C19H21N11O3/c1-29(4-2-3-10-27-11-15(20)22-6-24-17(11)28-10)5-9-13(31)14(32)19(33-9)30-8-26-12-16(21)23-7-25-18(12)30/h6-9,13-14,19,31-32H,4-5H2,1H3,(H2,21,23,25)(H3,20,22,24,27,28)/t9-,13-,14-,19-/m1/s1 |
| InChIKey | InChI | 1.03 | MNFDLXSVTTXDGC-NBKUUXFISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(CC#Cc1[nH]c2ncnc(N)c2n1)C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45 |
| SMILES | CACTVS | 3.385 | CN(CC#Cc1[nH]c2ncnc(N)c2n1)C[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(CC#Cc1[nH]c2c(n1)c(ncn2)N)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(CC#Cc1[nH]c2c(n1)c(ncn2)N)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O |
