MTQ
Summary
| Name: | (MOLYBDOPTERIN-S,S)-DIOXO-THIO-MOLYBDENUM(VI) |
| Formula: | C10 H12 Mo N5 O8 P S2 |
| Formal charge: | null |
| Formula weight: | 521.275 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | [(5aR,8R,9aR)-2-amino-4-oxo-8-[(phosphonooxy)methyl]-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridine-6,7-bis(thiolato)-kappa~2~S~6~,S~7~]bis(oxido)molybdenum |
| OpenEye OEToolkits | 3.1.0.0 | [(1~{R},16~{R})-5-azanyl-7,13,13-tris(oxidanylidene)-17-oxa-12,14-dithia-2,4,6,9-tetraza-13$l^{6}-molybdatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-3(8),4,11(15)-trien-16-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=P(O)(O)OCC1OC2NC=3N=C(N)NC(=O)C=3NC2C=2S[Mo](=O)(=O)SC=21 |
| InChI | InChI | 1.06 | InChI=1S/C10H14N5O6PS2.Mo.2O/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;;/q;+2;;/p-2/t2-,3+,9-;;;/m1.../s1 |
| InChIKey | InChI | 1.06 | HDAJUGGARUFROU-JSUDGWJLSA-L |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@H](CO[P](O)(O)=O)C4=C3S[Mo](=O)(=O)S4)C(=O)N1 |
| SMILES | CACTVS | 3.385 | NC1=NC2=C(N[CH]3[CH](N2)O[CH](CO[P](O)(O)=O)C4=C3S[Mo](=O)(=O)S4)C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C([C@@H]1C2=C(C3[C@@H](O1)NC4=C(N3)C(=O)NC(=N4)N)S[Mo](=O)(=O)S2)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | C(C1C2=C(C3C(O1)NC4=C(N3)C(=O)NC(=N4)N)S[Mo](=O)(=O)S2)OP(=O)(O)O |
