MTE
Summary
| Name: | PHOSPHONIC ACIDMONO-(2-AMINO-5,6-DIMERCAPTO-4-OXO-3,7,8A,9,10,10A-HEXAHYDRO-4H-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-7-YLMETHYL)ESTER |
| Formula: | C10 H14 N5 O6 P S2 |
| Formal charge: | 0 |
| Formula weight: | 395.352 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | [(5aR,8R,9aR)-2-amino-4-oxo-6,7-disulfanyl-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl dihydrogen phosphate |
| OpenEye OEToolkits | 1.5.0 | [(5aR,8R,9aR)-2-amino-4-oxo-6,7-bis-sulfanyl-3,5,5a,8,9a,10-hexahydropyrano[5,6-g]pteridin-8-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)OCC2OC3NC=1N=C(NC(=O)C=1NC3C(S)=C2S)N |
| SMILES_CANONICAL | CACTVS | 3.341 | NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@H](CO[P](O)(O)=O)C(=C3S)S)C(=O)N1 |
| SMILES | CACTVS | 3.341 | NC1=NC2=C(N[CH]3[CH](N2)O[CH](CO[P](O)(O)=O)C(=C3S)S)C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C([C@@H]1C(=C([C@H]2[C@@H](O1)NC3=C(N2)C(=O)NC(=N3)N)S)S)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C(C1C(=C(C2C(O1)NC3=C(N2)C(=O)NC(=N3)N)S)S)OP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C10H14N5O6PS2/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)/t2-,3+,9-/m1/s1 |
| InChIKey | InChI | 1.03 | HPEUEJRPDGMIMY-IFQPEPLCSA-N |
