1MV
Summary
Name: | ({[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methanediyl)bis(phosphonic acid) |
Formula: | C14 H15 N3 O6 P2 S |
Formal charge: | 0 |
Formula weight: | 415.298 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | ({[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methanediyl)bis(phosphonic acid) |
OpenEye OEToolkits | 1.7.6 | [[[6-(4-methylphenyl)thieno[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(Nc1ncnc2sc(cc12)c3ccc(cc3)C)P(=O)(O)O |
InChI | InChI | 1.03 | InChI=1S/C14H15N3O6P2S/c1-8-2-4-9(5-3-8)11-6-10-12(15-7-16-13(10)26-11)17-14(24(18,19)20)25(21,22)23/h2-7,14H,1H3,(H,15,16,17)(H2,18,19,20)(H2,21,22,23) |
InChIKey | InChI | 1.03 | SFWLGYOMOJOLFV-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | Cc1ccc(cc1)c2sc3ncnc(NC([P](O)(O)=O)[P](O)(O)=O)c3c2 |
SMILES | CACTVS | 3.370 | Cc1ccc(cc1)c2sc3ncnc(NC([P](O)(O)=O)[P](O)(O)=O)c3c2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1ccc(cc1)c2cc3c(ncnc3s2)NC(P(=O)(O)O)P(=O)(O)O |
SMILES | OpenEye OEToolkits | 1.7.6 | Cc1ccc(cc1)c2cc3c(ncnc3s2)NC(P(=O)(O)O)P(=O)(O)O |