HXZ

4'-ethylthymidine 5'-(tetrahydrogen triphosphate)

Created:	2010-03-31
Last modified:	2011-06-04

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1 entries where HXZ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	52
Chiral Atom Count	3
Bond Count	53
Aromatic Bond Count	0

2D diagram of HXZ

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Chemical Component Summary
Name	4'-ethylthymidine 5'-(tetrahydrogen triphosphate)
Systematic Name (OpenEye OEToolkits)	[[(2R,3S,5R)-2-ethyl-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate
Formula	C₁₂ H₂₁ N₂ O₁₄ P₃
Molecular Weight	510.221
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2(OC(N1C(=O)NC(=O)C(=C1)C)CC2O)CC
SMILES	CACTVS	3.370	CC[C]1(CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[CH](C[CH]1O)N2C=C(C)C(=O)NC2=O
SMILES	OpenEye OEToolkits	1.7.0	CCC1(C(CC(O1)N2C=C(C(=O)NC2=O)C)O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
Canonical SMILES	CACTVS	3.370	CC[C@]1(CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[C@H](C[C@@H]1O)N2C=C(C)C(=O)NC2=O
Canonical SMILES	OpenEye OEToolkits	1.7.0	CC[C@]1([C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)O)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O
InChI	InChI	1.03	InChI=1S/C12H21N2O14P3/c1-3-12(6-25-30(21,22)28-31(23,24)27-29(18,19)20)8(15)4-9(26-12)14-5-7(2)10(16)13-11(14)17/h5,8-9,15H,3-4,6H2,1-2H3,(H,21,22)(H,23,24)(H,13,16,17)(H2,18,19,20)/t8-,9+,12+/m0/s1
InChIKey	InChI	1.03	RICQFQMPHJAPNN-YGOYTEALSA-N

Related Resource References

Resource Name	Reference
PubChem	46224515

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