8CS
Summary
| Name: | (2R,4AR,5AR,11AR,12AS)-8-AMINO-2-HYDROXY-4A,5A,9,11,11A,12A-HEXAHYDRO[1,3,2]DIOXAPHOSPHININO[4',5':5,6]PYRANO[3,2-G]PTERIDINE-10,12(4H,6H)-DIONE 2-OXIDE |
| Formula: | C10 H12 N5 O7 P |
| Formal charge: | 0 |
| Formula weight: | 345.205 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2R,4aR,5aR,11aR,12aS)-8-amino-2-hydroxy-4a,5a,9,11,11a,12a-hexahydro[1,3,2]dioxaphosphinino[4',5':5,6]pyrano[3,2-g]pteridine-10,12(4H,6H)-dione 2-oxide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C2C4OP(=O)(O)OCC4OC3NC=1N=C(N)NC(=O)C=1NC23 |
| SMILES_CANONICAL | CACTVS | 3.341 | NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@@H]4CO[P@](O)(=O)O[C@@H]4C3=O)C(=O)N1 |
| SMILES | CACTVS | 3.341 | NC1=NC2=C(N[CH]3[CH](N2)O[CH]4CO[P](O)(=O)O[CH]4C3=O)C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C1[C@@H]2[C@@H](C(=O)[C@H]3[C@@H](O2)NC4=C(N3)C(=O)NC(=N4)N)O[P@@](=O)(O1)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C1C2C(C(=O)C3C(O2)NC4=C(N3)C(=O)NC(=N4)N)OP(=O)(O1)O |
| InChI | InChI | 1.03 | InChI=1S/C10H12N5O7P/c11-10-14-7-4(8(17)15-10)12-3-5(16)6-2(21-9(3)13-7)1-20-23(18,19)22-6/h2-3,6,9,12H,1H2,(H,18,19)(H4,11,13,14,15,17)/t2-,3+,6+,9-/m1/s1 |
| InChIKey | InChI | 1.03 | PWFXLXMPGSLEOZ-RNCCKPSGSA-N |
