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THIOPHOSPHORIC ACID O-((ADENOSYL-PHOSPHO)PHOSPHO)-S-ACETAMIDYL-DIESTER

Created:	2000-12-04
Last modified:	2024-09-27

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	7
Bond Count	56
Aromatic Bond Count	10

2D diagram of 112

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Chemical Component Summary
Name	THIOPHOSPHORIC ACID O-((ADENOSYL-PHOSPHO)PHOSPHO)-S-ACETAMIDYL-DIESTER
Systematic Name (OpenEye OEToolkits)	(2-amino-2-oxo-ethyl)sulfanyl-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-phosphinic acid
Formula	C₁₂ H₁₉ N₆ O₁₃ P₃ S
Molecular Weight	580.298
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=P(O)(SCC(=O)N)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
SMILES	CACTVS	3.341	NC(=O)CS[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
SMILES	OpenEye OEToolkits	1.5.0	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)SCC(=O)N)O)O)N
Canonical SMILES	CACTVS	3.341	NC(=O)CS[P@@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)O[P@@](=O)(O)SCC(=O)N)O)O)N
InChI	InChI	1.03	InChI=1S/C12H19N6O13P3S/c13-6(19)2-35-34(26,27)31-33(24,25)30-32(22,23)28-1-5-8(20)9(21)12(29-5)18-4-17-7-10(14)15-3-16-11(7)18/h3-5,8-9,12,20-21H,1-2H2,(H2,13,19)(H,22,23)(H,24,25)(H,26,27)(H2,14,15,16)/t5-,8-,9-,12-/m1/s1
InChIKey	InChI	1.03	ZAOVTTQZIXCKOL-JJNLEZRASA-N

Related Resource References

Resource Name	Reference
PubChem	5287416

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