A1AT8

[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(3-oxo-3-phenylpropanamido)ethyl]amino}propyl)amino]butyl dihydrogen diphosphate

Created:	2024-06-03
Last modified:	2025-05-14

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1 entries where A1AT8 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	102
Chiral Atom Count	5
Bond Count	105
Aromatic Bond Count	16

2D diagram of A1AT8

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Chemical Component Summary
Name	[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(3-oxo-3-phenylpropanamido)ethyl]amino}propyl)amino]butyl dihydrogen diphosphate
Systematic Name (OpenEye OEToolkits)	[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{R})-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[2-[(3-oxidanylidene-3-phenyl-propanoyl)amino]ethylamino]propyl]amino]butyl] hydrogen phosphate
Formula	C₃₀ H₄₃ N₈ O₁₈ P₃
Molecular Weight	896.627
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(CC(=O)NCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)c1ccccc1
SMILES	CACTVS	3.385	CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCNC(=O)CC(=O)c4ccccc4
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCNC(=O)CC(=O)c4ccccc4)O
Canonical SMILES	CACTVS	3.385	CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCNC(=O)CC(=O)c4ccccc4
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCNC(=O)CC(=O)c4ccccc4)O
InChI	InChI	1.06	InChI=1S/C30H43N8O18P3/c1-30(2,25(43)28(44)34-9-8-20(40)32-10-11-33-21(41)12-18(39)17-6-4-3-5-7-17)14-53-59(50,51)56-58(48,49)52-13-19-24(55-57(45,46)47)23(42)29(54-19)38-16-37-22-26(31)35-15-36-27(22)38/h3-7,15-16,19,23-25,29,42-43H,8-14H2,1-2H3,(H,32,40)(H,33,41)(H,34,44)(H,48,49)(H,50,51)(H2,31,35,36)(H2,45,46,47)/t19-,23-,24-,25+,29-/m1/s1
InChIKey	InChI	1.06	DMKCDUQHKCJISD-FUEUKBNZSA-N

Related Resource References

Resource Name	Reference
PubChem	175639624

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