80J

2'-deoxy-2'-fluorocytidine 5'-(tetrahydrogen triphosphate)

Created:	2021-08-24
Last modified:	2023-05-24

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1 entries where 80J is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	4
Bond Count	45
Aromatic Bond Count	0

2D diagram of 80J

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Chemical Component Summary
Name	2'-deoxy-2'-fluorocytidine 5'-(tetrahydrogen triphosphate)
Systematic Name (OpenEye OEToolkits)	[[(2~{R},3~{R},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Formula	C₉ H₁₅ F N₃ O₁₃ P₃
Molecular Weight	485.147
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=CC(N)=NC2=O)C(F)C1O
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)[CH]2F
SMILES	OpenEye OEToolkits	2.0.7	C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)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)[C@H]2F
Canonical SMILES	OpenEye OEToolkits	2.0.7	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)F
InChI	InChI	1.06	InChI=1S/C9H15FN3O13P3/c10-6-7(14)4(24-8(6)13-2-1-5(11)12-9(13)15)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,14H,3H2,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
InChIKey	InChI	1.06	YKEIUAOIVAXJRI-XVFCMESISA-N

Related Resource References

Resource Name	Reference
PubChem	508468
ChEMBL	CHEMBL3417289

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