93D
Summary
| Name: | (1R)-1,4-anhydro-2-deoxy-1-(2,4-diaminopyrimidin-5-yl)-5-O-phosphono-D-erythro-pentitol |
| Formula: | C9 H15 N4 O6 P |
| Formal charge: | 0 |
| Formula weight: | 306.212 Da |
| Component type: | DNA linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R)-1,4-anhydro-2-deoxy-1-(2,4-diaminopyrimidin-5-yl)-5-O-phosphono-D-erythro-pentitol |
| OpenEye OEToolkits | 2.0.6 | [(2~{R},3~{S},5~{R})-5-[2,4-bis(azanyl)pyrimidin-5-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | P(OCC1C(O)CC(O1)c2cnc(nc2N)N)(O)(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C9H15N4O6P/c10-8-4(2-12-9(11)13-8)6-1-5(14)7(19-6)3-18-20(15,16)17/h2,5-7,14H,1,3H2,(H2,15,16,17)(H4,10,11,12,13)/t5-,6+,7+/m0/s1 |
| InChIKey | InChI | 1.03 | MXGZIYVRSFKADT-RRKCRQDMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncc([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)c(N)n1 |
| SMILES | CACTVS | 3.385 | Nc1ncc([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)c(N)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1c(c(nc(n1)N)N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1c(c(nc(n1)N)N)C2CC(C(O2)COP(=O)(O)O)O |
