NCU
Summary
| Name: | [(1R,5R,7R,8S)-7-(4-amino-5-methyl-2-oxopyrimidin-1(2H)-yl)-8-hydroxy-3-methyl-2,6-dioxa-3-azabicyclo[3.2.1]oct-5-yl]methyl dihydrogen phosphate |
| Formula: | C12 H19 N4 O8 P |
| Formal charge: | 0 |
| Formula weight: | 378.275 Da |
| Component type: | DNA linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(1R,5R,7R,8S)-7-(4-amino-5-methyl-2-oxopyrimidin-1(2H)-yl)-8-hydroxy-3-methyl-2,6-dioxa-3-azabicyclo[3.2.1]oct-5-yl]methyl dihydrogen phosphate |
| OpenEye OEToolkits | 1.9.2 | [(1R,5R,7R,8S)-7-(4-azanyl-5-methyl-2-oxidanylidene-pyrimidin-1-yl)-3-methyl-8-oxidanyl-2,6-dioxa-3-azabicyclo[3.2.1]octan-5-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1N=C(N)C(=CN1C3OC2(C(O)C3ON(C)C2)COP(=O)(O)O)C |
| InChI | InChI | 1.03 | InChI=1S/C12H19N4O8P/c1-6-3-16(11(18)14-9(6)13)10-7-8(17)12(23-10,4-15(2)24-7)5-22-25(19,20)21/h3,7-8,10,17H,4-5H2,1-2H3,(H2,13,14,18)(H2,19,20,21)/t7-,8+,10-,12-/m1/s1 |
| InChIKey | InChI | 1.03 | NFVTVBMMWKQGEV-UJYYTQATSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C[C@]2(CO[P](O)(O)=O)O[C@H]([C@H](O1)[C@@H]2O)N3C=C(C)C(=NC3=O)N |
| SMILES | CACTVS | 3.385 | CN1C[C]2(CO[P](O)(O)=O)O[CH]([CH](O1)[CH]2O)N3C=C(C)C(=NC3=O)N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC1=CN(C(=O)N=C1N)[C@H]2[C@H]3[C@@H]([C@@](O2)(CN(O3)C)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC1=CN(C(=O)N=C1N)C2C3C(C(O2)(CN(O3)C)COP(=O)(O)O)O |
