A1AUB

[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl (14R)-14-hydroxy-15,15-dimethyl-4,9,13-trioxo-1-(5-phenyl-1,2-oxazol-3-yl)-2-thia-5,8,12-triazahexadecan-16-yl dihydrogen diphosphate

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

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1 entries where A1AUB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	110
Chiral Atom Count	5
Bond Count	114
Aromatic Bond Count	21

2D diagram of A1AUB

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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 (14R)-14-hydroxy-15,15-dimethyl-4,9,13-trioxo-1-(5-phenyl-1,2-oxazol-3-yl)-2-thia-5,8,12-triazahexadecan-16-yl 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-[2-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]ethanoylamino]ethylamino]propyl]amino]butyl] hydrogen phosphate
Formula	C₃₃ H₄₆ N₉ O₁₈ P₃ S
Molecular Weight	981.754
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(O)(O)OC1C(O)C(OC1COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCNC(=O)CSCc1cc(on1)c1ccccc1)n1cnc2c(N)ncnc21
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)CSCc4cc(on4)c5ccccc5
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)CSCc4cc(on4)c5ccccc5)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)CSCc4cc(on4)c5ccccc5
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)CSCc4cc(on4)c5ccccc5)O
InChI	InChI	1.06	InChI=1S/C33H46N9O18P3S/c1-33(2,28(46)31(47)37-9-8-23(43)35-10-11-36-24(44)15-64-14-20-12-21(58-41-20)19-6-4-3-5-7-19)16-56-63(53,54)60-62(51,52)55-13-22-27(59-61(48,49)50)26(45)32(57-22)42-18-40-25-29(34)38-17-39-30(25)42/h3-7,12,17-18,22,26-28,32,45-46H,8-11,13-16H2,1-2H3,(H,35,43)(H,36,44)(H,37,47)(H,51,52)(H,53,54)(H2,34,38,39)(H2,48,49,50)/t22-,26-,27-,28+,32-/m1/s1
InChIKey	InChI	1.06	YLPJWPUMQHZIRD-GMHMEAMDSA-N

Related Resource References

Resource Name	Reference
PubChem	175639626

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