7DT

7-deazaadenosine-5'-triphosphate

Created:	2015-12-07
Last modified:	2016-06-15

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1 entries where 7DT is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	4
Bond Count	50
Aromatic Bond Count	10

2D diagram of 7DT

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Chemical Component Summary
Name	7-deazaadenosine-5'-triphosphate
Systematic Name (OpenEye OEToolkits)	[[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Formula	C₁₁ H₁₇ N₄ O₁₃ P₃
Molecular Weight	506.193
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Nc1ncnc2n(ccc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
SMILES	OpenEye OEToolkits	2.0.4	c1cn(c2c1c(ncn2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
Canonical SMILES	CACTVS	3.385	Nc1ncnc2n(ccc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
Canonical SMILES	OpenEye OEToolkits	2.0.4	c1cn(c2c1c(ncn2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
InChI	InChI	1.03	InChI=1S/C11H17N4O13P3/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(17)7(16)6(26-11)3-25-30(21,22)28-31(23,24)27-29(18,19)20/h1-2,4,6-8,11,16-17H,3H2,(H,21,22)(H,23,24)(H2,12,13,14)(H2,18,19,20)/t6-,7-,8-,11-/m1/s1
InChIKey	InChI	1.03	GVVRDIINMFAFEO-KCGFPETGSA-N

Related Resource References

Resource Name	Reference
PubChem	165805
ChEMBL	CHEMBL1160556

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