Obsolete: MPN
Summary
| Name: | PHOSPHORIC ACID MONO-(2-AMINO-4-OXO-5,6-DITHIOXO-1,5,6,7,8A,9,10,10A-OCTAHYDRO-4H-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-7-YLMETHYL) ESTER |
| Formula: | C10 H12 N5 O6 P S2 |
| Formal charge: | 0 |
| Formula weight: | 393.336 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(5aR,8R,9aR)-2-amino-4-oxo-6,7-dithioxo-1,5,5a,6,7,8,9a,10-octahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl dihydrogen phosphate |
| OpenEye OEToolkits | 1.7.6 | [(5aR,8R,9aR)-2-azanyl-4-oxidanylidene-6,7-bis(sulfanylidene)-5,5a,9a,10-tetrahydro-1H-pyrano[3,2-g]pteridin-8-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OP(=O)(O)OCC1C(=S)C(C2C(O1)NC3=C(N2)C(=O)N=C(N3)N)=S |
| InChI | InChI | 1.03 | InChI=1S/C10H12N5O6PS2/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/h2-3,9,12H,1H2,(H2,17,18,19)(H4,11,13,14,15,16)/t2-,3+,9-/m1/s1 |
| InChIKey | InChI | 1.03 | KBZBGUMPKMXMLE-IFQPEPLCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC(=O)C2=C(N[C@@H]3O[C@H](CO[P](O)(O)=O)C(=S)C(=S)[C@@H]3N2)N1 |
| SMILES | CACTVS | 3.385 | NC1=NC(=O)C2=C(N[CH]3O[CH](CO[P](O)(O)=O)C(=S)C(=S)[CH]3N2)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C([C@@H]1C(=S)C(=S)[C@H]2[C@@H](O1)NC3=C(N2)C(=O)N=C(N3)N)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | C(C1C(=S)C(=S)C2C(O1)NC3=C(N2)C(=O)N=C(N3)N)OP(=O)(O)O |
