GMX
Summary
| Name: | 2-amino-9-(6-deoxy-5-O-phosphono-beta-D-allofuranosyl)-3,9-dihydro-6H-purin-6-one |
| Formula: | C11 H16 N5 O8 P |
| Formal charge: | 0 |
| Formula weight: | 377.247 Da |
| Component type: | RNA linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-amino-9-(6-deoxy-5-O-phosphono-beta-D-allofuranosyl)-3,9-dihydro-6H-purin-6-one |
| OpenEye OEToolkits | 2.0.7 | [(1~{R})-1-[(2~{S},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]ethyl] dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OP(OC(C1C(C(C(O1)n2c3c(nc2)C(N=C(N)N3)=O)O)O)C)(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C11H16N5O8P/c1-3(24-25(20,21)22)7-5(17)6(18)10(23-7)16-2-13-4-8(16)14-11(12)15-9(4)19/h2-3,5-7,10,17-18H,1H3,(H2,20,21,22)(H3,12,14,15,19)/t3-,5+,6-,7-,10-/m1/s1 |
| InChIKey | InChI | 1.03 | QYBUIBIHUIWDID-KPCPHYELSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O[P](O)(O)=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)N=C(N)Nc23 |
| SMILES | CACTVS | 3.385 | C[CH](O[P](O)(O)=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)N=C(N)Nc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]([C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2NC(=NC3=O)N)O)O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C1C(C(C(O1)n2cnc3c2NC(=NC3=O)N)O)O)OP(=O)(O)O |
