VT0
Summary
Name: | {[(2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methylene}bis(phosphonic acid) |
Formula: | C13 H13 N3 O6 P2 S |
Formal charge: | 0 |
Formula weight: | 401.271 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | {[(2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methylene}bis(phosphonic acid) |
OpenEye OEToolkits | 2.0.6 | [[(2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-phosphono-methyl]phosphonic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=P(O)(O)C(P(=O)(O)O)Nc1nc(nc2c1ccs2)c3ccccc3 |
InChI | InChI | 1.03 | InChI=1S/C13H13N3O6P2S/c17-23(18,19)13(24(20,21)22)16-11-9-6-7-25-12(9)15-10(14-11)8-4-2-1-3-5-8/h1-7,13H,(H,14,15,16)(H2,17,18,19)(H2,20,21,22) |
InChIKey | InChI | 1.03 | OVNNLIKSDUSVRR-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | O[P](O)(=O)C(Nc1nc(nc2sccc12)c3ccccc3)[P](O)(O)=O |
SMILES | CACTVS | 3.385 | O[P](O)(=O)C(Nc1nc(nc2sccc12)c3ccccc3)[P](O)(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)c2nc(c3ccsc3n2)NC(P(=O)(O)O)P(=O)(O)O |
SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)c2nc(c3ccsc3n2)NC(P(=O)(O)O)P(=O)(O)O |