TLO

5'-O-[(S)-hydroxy{[(S)-hydroxy(phenoxy)phosphoryl]oxy}phosphoryl]thymidine

Created:	2010-10-29
Last modified:	2020-06-05

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10 entries where TLO is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	3
Bond Count	53
Aromatic Bond Count	6

2D diagram of TLO

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Chemical Component Summary
Name	5'-O-[(S)-hydroxy{[(S)-hydroxy(phenoxy)phosphoryl]oxy}phosphoryl]thymidine
Synonyms	thymidine diphosphate phenol
Systematic Name (OpenEye OEToolkits)	[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phenyl hydrogen phosphate
Formula	C₁₆ H₂₀ N₂ O₁₁ P₂
Molecular Weight	478.284
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(Oc1ccccc1)(O)OP(=O)(O)OCC3OC(N2C(=O)NC(=O)C(=C2)C)CC3O
SMILES	CACTVS	3.370	CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)Oc3ccccc3)O2)C(=O)NC1=O
SMILES	OpenEye OEToolkits	1.7.0	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)Oc3ccccc3)O
Canonical SMILES	CACTVS	3.370	CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)Oc3ccccc3)O2)C(=O)NC1=O
Canonical SMILES	OpenEye OEToolkits	1.7.0	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@](=O)(O)O[P@@](=O)(O)Oc3ccccc3)O
InChI	InChI	1.03	InChI=1S/C16H20N2O11P2/c1-10-8-18(16(21)17-15(10)20)14-7-12(19)13(27-14)9-26-30(22,23)29-31(24,25)28-11-5-3-2-4-6-11/h2-6,8,12-14,19H,7,9H2,1H3,(H,22,23)(H,24,25)(H,17,20,21)/t12-,13+,14+/m0/s1
InChIKey	InChI	1.03	BANJVYKYIQPYKP-BFHYXJOUSA-N

Related Resource References

Resource Name	Reference
PubChem	49795069

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