PTT
Summary
| Name: | TUNGSTOPTERIN |
| Formula: | C21 H25 Mg N10 O13 P2 S4 W |
| Formal charge: | 0 |
| Formula weight: | 1023.835 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | hydroxy-bis{mu-[(R)phosphate]}magnesiumtungsten |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P7(O)OCC2OC8Nc9nc(nc(OC)c9NC8C=1S[W]3(SC=12)(SC4=C(S3)C(OC5NC=6N=C(N)NC(=O)C=6NC45)COP(=O)(O)O[Mg]O7)O)N |
| InChI | InChI | 1.03 | InChI=1S/C11H16N5O6PS2.C10H14N5O6PS2.Mg.H2O.W/c1-20-9-5-8(15-11(12)16-9)14-10-4(13-5)7(25)6(24)3(22-10)2-21-23(17,18)19;11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h3-4,10,13,24-25H,2H2,1H3,(H2,17,18,19)(H3,12,14,15,16);2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;1H2;/q;;+2;;+5/p-7/t3-,4+,10-;2-,3+,9-;;;/m11.../s1 |
| InChIKey | InChI | 1.03 | OMJGSXGVFAOTGU-BYZPVVMBSA-G |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1nc(N)nc2N[C@@H]3O[C@@H]4CO[P](O)(=O)O[Mg]O[P](O)(=O)OC[C@H]5O[C@H]6NC7=C(N[C@H]6C8=C5S[W]9(O)(SC4=C(S9)[C@@H]3Nc12)S8)C(=O)NC(=N7)N |
| SMILES | CACTVS | 3.385 | COc1nc(N)nc2N[CH]3O[CH]4CO[P](O)(=O)O[Mg]O[P](O)(=O)OC[CH]5O[CH]6NC7=C(N[CH]6C8=C5S[W]9(O)(SC4=C(S9)[CH]3Nc12)S8)C(=O)NC(=N7)N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.5 | COc1c2c(nc(n1)N)N[C@H]3[C@@H](N2)C4=C5[C@H](O3)COP(=O)(O[Mg]OP(=O)(OC[C@@H]6C7=C([C@H]8[C@@H](O6)NC9=C(N8)C(=O)NC(=N9)N)S[W](S5)(S7)(S4)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.5 | COc1c2c(nc(n1)N)NC3C(N2)C4=C5C(O3)COP(=O)(O[Mg]OP(=O)(OCC6C7=C(C8C(O6)NC9=C(N8)C(=O)NC(=N9)N)S[W](S5)(S7)(S4)O)O)O |
