GTF

2'-deoxy-2',2'-difluorocytidine 5'-(tetrahydrogen triphosphate)

Created:	2010-04-12
Last modified:	2020-06-05

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8 entries where GTF is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	3
Bond Count	45
Aromatic Bond Count	0

2D diagram of GTF

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Chemical Component Summary
Name	2'-deoxy-2',2'-difluorocytidine 5'-(tetrahydrogen triphosphate)
Synonyms	Gemcitabine-TRIPHOSPHATE
Systematic Name (OpenEye OEToolkits)	[[(2~{R},3~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-4,4-bis(fluoranyl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Formula	C₉ H₁₄ F₂ N₃ O₁₃ P₃
Molecular Weight	503.138
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC2(F)C(N1C(=O)N=C(N)C=C1)OC(C2O)COP(OP(O)(=O)OP(O)(O)=O)(O)=O
SMILES	CACTVS	3.385	NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)C2(F)F
SMILES	OpenEye OEToolkits	2.0.6	C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)(F)F
Canonical SMILES	CACTVS	3.385	NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)C2(F)F
Canonical SMILES	OpenEye OEToolkits	2.0.6	C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)(F)F
InChI	InChI	1.03	InChI=1S/C9H14F2N3O13P3/c10-9(11)6(15)4(25-7(9)14-2-1-5(12)13-8(14)16)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h1-2,4,6-7,15H,3H2,(H,20,21)(H,22,23)(H2,12,13,16)(H2,17,18,19)/t4-,6-,7-/m1/s1
InChIKey	InChI	1.03	YMOXEIOKAJSRQX-QPPQHZFASA-N

Related Resource References

Resource Name	Reference
PubChem	130659
ChEMBL	CHEMBL1201383

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