GCQ

GEMCITABINE DIPHOSPHATE

Created:	2005-11-22
Last modified:	2020-06-05

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1 entries where GCQ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	4
Bond Count	40
Aromatic Bond Count	6

2D diagram of GCQ

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Chemical Component Summary
Name	GEMCITABINE DIPHOSPHATE
Synonyms	((2R,3R,5R)-5-(4-AMINO-2-OXOPYRIMIDIN-1(2H)-YL)-4,4-DIFLUORO-3-HYDROXYTETRAHYDROFURAN-2-YL)METHYL TRIHYDROGEN DIPHOSPHATE
Systematic Name (OpenEye OEToolkits)	[(2R,3R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4,4-difluoro-3-hydroxy-oxolan-2-yl]methyl phosphono hydrogen phosphate
Formula	C₉ H₁₃ F₂ N₃ O₁₀ P₂
Molecular Weight	423.158
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(F)(F)C2O
SMILES	CACTVS	3.341	NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)C2(F)F
SMILES	OpenEye OEToolkits	1.5.0	C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)(F)F
Canonical SMILES	CACTVS	3.341	NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)C2(F)F
Canonical SMILES	OpenEye OEToolkits	1.5.0	C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)CO[P@](=O)(O)OP(=O)(O)O)O)(F)F
InChI	InChI	1.03	InChI=1S/C9H13F2N3O10P2/c10-9(11)6(15)4(3-22-26(20,21)24-25(17,18)19)23-7(9)14-2-1-5(12)13-8(14)16/h1-2,4,6-7,15H,3H2,(H,20,21)(H2,12,13,16)(H2,17,18,19)/t4-,6-,7-/m1/s1
InChIKey	InChI	1.03	FRQISCZGNNXEMD-QPPQHZFASA-N

Related Resource References

Resource Name	Reference
PubChem	6420157

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