4TG
Summary
Name: | dTDP-4,6-dideoxy-4-formamido-glucose |
Formula: | C17 H27 N3 O15 P2 |
Formal charge: | 0 |
Formula weight: | 575.355 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | (2R,3R,4S,5S,6R)-5-(formylamino)-3,4-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
OpenEye OEToolkits | 1.7.6 | [(2R,3R,4S,5S,6R)-5-formamido-6-methyl-3,4-bis(oxidanyl)oxan-2-yl] [[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C1C(=CN(C(=O)N1)C2OC(C(O)C2)COP(=O)(OP(=O)(OC3OC(C(NC=O)C(O)C3O)C)O)O)C |
InChI | InChI | 1.03 | InChI=1S/C17H27N3O15P2/c1-7-4-20(17(26)19-15(7)25)11-3-9(22)10(33-11)5-31-36(27,28)35-37(29,30)34-16-14(24)13(23)12(18-6-21)8(2)32-16/h4,6,8-14,16,22-24H,3,5H2,1-2H3,(H,18,21)(H,27,28)(H,29,30)(H,19,25,26)/t8-,9+,10-,11-,12-,13+,14-,16-/m1/s1 |
InChIKey | InChI | 1.03 | QULUVRDLMBXPHO-GJSHGOAISA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@@H](O)[C@@H]1NC=O |
SMILES | CACTVS | 3.385 | C[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH](C[CH]2O)N3C=C(C)C(=O)NC3=O)[CH](O)[CH](O)[CH]1NC=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)NC=O |
SMILES | OpenEye OEToolkits | 1.7.6 | CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(CC(O2)N3C=C(C(=O)NC3=O)C)O)O)O)NC=O |