78K
Summary
| Name: | (2~{R})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[[4-azanyl-1-(methoxymethyl)-2-oxidanylidene-pyrimidin-5-yl]methyl]amino]-2-azanyl-butanoic acid |
| Formula: | C21 H30 N10 O7 |
| Formal charge: | 0 |
| Formula weight: | 534.526 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.5 | (2~{R})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[[4-azanyl-1-(methoxymethyl)-2-oxidanylidene-pyrimidin-5-yl]methyl]amino]-2-azanyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C21H30N10O7/c1-37-9-30-5-10(16(23)28-21(30)36)4-29(3-2-11(22)20(34)35)6-12-14(32)15(33)19(38-12)31-8-27-13-17(24)25-7-26-18(13)31/h5,7-8,11-12,14-15,19,32-33H,2-4,6,9,22H2,1H3,(H,34,35)(H2,23,28,36)(H2,24,25,26)/t11-,12-,14-,15-,19-/m1/s1 |
| InChIKey | InChI | 1.03 | UCWJYOSDGSOMTM-FSVZYJJUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COCN1C=C(CN(CC[C@@H](N)C(O)=O)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(=NC1=O)N |
| SMILES | CACTVS | 3.385 | COCN1C=C(CN(CC[CH](N)C(O)=O)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C(=NC1=O)N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | COCN1C=C(C(=NC1=O)N)CN(CC[C@H](C(=O)O)N)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.5 | COCN1C=C(C(=NC1=O)N)CN(CCC(C(=O)O)N)CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O |
