2LA
Summary
| Name: | 2-amino-5-(aminomethyl)-7-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one |
| Formula: | C12 H18 N5 O7 P |
| Formal charge: | 0 |
| Formula weight: | 375.274 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-amino-5-(aminomethyl)-7-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one |
| OpenEye OEToolkits | 1.7.2 | [(2R,3S,5R)-5-[5-(aminomethyl)-2-azanyl-4-oxidanylidene-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OCC3OC(n2c1N=C(N)NC(=O)c1c(c2)CN)CC3O |
| InChI | InChI | 1.03 | InChI=1S/C12H18N5O7P/c13-2-5-3-17(10-9(5)11(19)16-12(14)15-10)8-1-6(18)7(24-8)4-23-25(20,21)22/h3,6-8,18H,1-2,4,13H2,(H2,20,21,22)(H3,14,15,16,19)/t6-,7+,8+/m0/s1 |
| InChIKey | InChI | 1.03 | XWOYGAPHZUWPLY-XLPZGREQSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | NCc1cn([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)c3N=C(N)NC(=O)c13 |
| SMILES | CACTVS | 3.370 | NCc1cn([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)c3N=C(N)NC(=O)c13 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | c1c(c2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N=C(NC2=O)N)CN |
| SMILES | OpenEye OEToolkits | 1.7.2 | c1c(c2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=C(NC2=O)N)CN |
