6LC
Summary
| Name: | 9-[(5E)-7-carbamimidamido-5,6,7-trideoxy-beta-D-ribo-hept-5-enofuranosyl]-9H-purin-6-amine |
| Formula: | C13 H18 N8 O3 |
| Formal charge: | 0 |
| Formula weight: | 334.334 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 9-[(5E)-7-carbamimidamido-5,6,7-trideoxy-beta-D-ribo-hept-5-enofuranosyl]-9H-purin-6-amine |
| OpenEye OEToolkits | 2.0.4 | 1-[(~{E})-3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]prop-2-enyl]guanidine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(CN/C(N)=N)=[C@H]C1C(O)C(O)C(O1)n2cnc3c2ncnc3N |
| InChI | InChI | 1.03 | InChI=1S/C13H18N8O3/c14-10-7-11(19-4-18-10)21(5-20-7)12-9(23)8(22)6(24-12)2-1-3-17-13(15)16/h1-2,4-6,8-9,12,22-23H,3H2,(H2,14,18,19)(H4,15,16,17)/b2-1+/t6-,8-,9-,12-/m1/s1 |
| InChIKey | InChI | 1.03 | FHVPFJNCKGYEAI-PVCWFOJLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=N)NC\C=C\[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
| SMILES | CACTVS | 3.385 | NC(=N)NCC=C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | [H]/N=C(/N)\NC/C=C/[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.4 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C=CCNC(=N)N)O)O)N |
