MSS
Summary
| Name: | (MOLYBDOPTERIN-S,S)-OXO-MOLYBDENUM |
| Formula: | C10 H12 Mo N5 O7 P S2 |
| Formal charge: | 0 |
| Formula weight: | 505.275 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | oxo(phosphate)molybdenum |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)OCC2OC3NC=4N=C(N)NC(=O)C=4NC3C=1S[Mo](=O)SC=12 |
| SMILES_CANONICAL | CACTVS | 3.341 | NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@H](CO[P](O)(O)=O)C4=C3S[Mo](=O)S4)C(=O)N1 |
| SMILES | CACTVS | 3.341 | NC1=NC2=C(N[CH]3[CH](N2)O[CH](CO[P](O)(O)=O)C4=C3S[Mo](=O)S4)C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C([C@@H]1C2=C([C@H]3[C@@H](O1)NC4=C(N3)C(=O)NC(=N4)N)S[Mo](=O)S2)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C(C1C2=C(C3C(O1)NC4=C(N3)C(=O)NC(=N4)N)S[Mo](=O)S2)OP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C10H14N5O6PS2.Mo.O/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 | 1.03 | BDXDYZBRBRKVRM-MRZGRPIRSA-L |
