AZT

3'-AZIDO-3'-DEOXYTHYMIDINE-5'-TRIPHOSPHATE

Created:	1999-07-08
Last modified:	2011-06-04

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3 entries where AZT is found as a standalone ligand1 entries where AZT is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	5
Bond Count	48
Aromatic Bond Count	0

2D diagram of AZT

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Chemical Component Summary
Name	3'-AZIDO-3'-DEOXYTHYMIDINE-5'-TRIPHOSPHATE
Systematic Name (OpenEye OEToolkits)	[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
Formula	C₁₀ H₁₆ N₅ O₁₃ P₃
Molecular Weight	507.181
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2\N=[N+]=[N-]
SMILES	CACTVS	3.341	CC1=CN([CH]2C[CH](N=[N+]=[N-])[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
SMILES	OpenEye OEToolkits	1.5.0	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N=[N+]=[N-]
Canonical SMILES	CACTVS	3.341	CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)N=[N+]=[N-]
InChI	InChI	1.03	InChI=1S/C10H16N5O13P3/c1-5-3-15(10(17)12-9(5)16)8-2-6(13-14-11)7(26-8)4-25-30(21,22)28-31(23,24)27-29(18,19)20/h3,6-8H,2,4H2,1H3,(H,21,22)(H,23,24)(H,12,16,17)(H2,18,19,20)/t6-,7+,8+/m0/s1
InChIKey	InChI	1.03	GLWHPRRGGYLLRV-XLPZGREQSA-N

Related Resource References

Resource Name	Reference
PubChem	72187
ChEMBL	CHEMBL193952

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