4TG

dTDP-4,6-dideoxy-4-formamido-glucose

Created: 2013-12-12
Last modified:  2013-12-25

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Chemical Details

Formal Charge0
Atom Count64
Chiral Atom Count8
Bond Count66
Aromatic Bond Count0
2D diagram of 4TG
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Chemical Component Summary

NamedTDP-4,6-dideoxy-4-formamido-glucose
Systematic Name (OpenEye OEToolkits)[(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
FormulaC17 H27 N3 O15 P2
Molecular Weight575.355
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C1C(=CN(C(=O)N1)C2OC(C(O)C2)COP(=O)(OP(=O)(OC3OC(C(NC=O)C(O)C3O)C)O)O)C
SMILESCACTVS3.385C[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
SMILESOpenEye OEToolkits1.7.6CC1C(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
Canonical SMILESCACTVS3.385 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
Canonical SMILESOpenEye OEToolkits1.7.6 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
InChIInChI1.03 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
InChIKeyInChI1.03 QULUVRDLMBXPHO-GJSHGOAISA-N

Related Resource References

Resource NameReference
PubChem 72206653
ChEBI CHEBI:138660