MD1
PHOSPHORIC ACID 4-(2-AMINO-4-OXO-3,4,5,6,-TETRAHYDRO-PTERIDIN-6-YL)-2-HYDROXY-3,4-DIMERCAPTO-BUT-3-EN-YL ESTER GUANYLATE ESTER
Find entries where: MD1
is present as a standalone ligand in 14 entries
as a non-polymer is covalently linked to polymer or other heterogen groups 1 entries
Chemical Component Summary | |
|---|---|
| Name | PHOSPHORIC ACID 4-(2-AMINO-4-OXO-3,4,5,6,-TETRAHYDRO-PTERIDIN-6-YL)-2-HYDROXY-3,4-DIMERCAPTO-BUT-3-EN-YL ESTER GUANYLATE ESTER |
| Identifiers | [(Z,2R)-4-[(6R)-2-amino-4-oxo-5,6-dihydro-3H-pteridin-6-yl]-2-hydroxy-3,4-bis-sulfanyl-but-3-enyl] [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate |
| Formula | C20 H26 N10 O13 P2 S2 |
| Molecular Weight | 740.557 |
| Type | NON-POLYMER |
| Isomeric SMILES | c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OC[C@H](/C(=C(\[C@H]4C=NC5=C(N4)C(=O)NC(=N5)N)/S)/S)O)O)O)N=C(NC2=O)N |
| InChI | InChI=1S/C20H26N10O13P2S2/c21-19-26-14-8(16(34)28-19)25-5(1-23-14)12(46)13(47)6(31)2-40-44(36,37)43-45(38,39)41-3-7-10(32)11(33)18(42-7)30-4-24-9-15(30)27-20(22)29-17(9)35/h1,4-7,10-11,18,25,31-33,46-47H,2-3H2,(H,36,37)(H,38,39)(H3,21,26,28,34)(H3,22,27,29,35)/b13-12-/t5-,6-,7-,10-,11-,18-/m1/s1 |
| InChIKey | IRGDLSAXQOKWLX-XHEYTWMPSA-N |
Chemical Details | |
|---|---|
| Formal Charge | 0 |
| Atom Count | 73 |
| Chiral Atom Count | 8 |
| Bond Count | 77 |
| Aromatic Bond Count | 16 |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 135509121, 5288791, 4369291 |
