AU1

5'-O-[(R)-hydroxy(phosphonoamino)phosphoryl]adenosine

Created:	2013-05-03
Last modified:	2021-03-13

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5 entries where AU1 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	4
Bond Count	45
Aromatic Bond Count	10

2D diagram of AU1

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Chemical Component Summary
Name	5'-O-[(R)-hydroxy(phosphonoamino)phosphoryl]adenosine
Synonyms	Adenosine 5-(alpha,beta-imido)diphosphate
Systematic Name (OpenEye OEToolkits)	[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]amino]phosphonic acid
Formula	C₁₀ H₁₆ N₆ O₉ P₂
Molecular Weight	426.216
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(O)(O)NP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
SMILES	CACTVS	3.370	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
SMILES	OpenEye OEToolkits	1.7.6	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(NP(=O)(O)O)O)O)O)N
Canonical SMILES	CACTVS	3.370	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(NP(=O)(O)O)O)O)O)N
InChI	InChI	1.03	InChI=1S/C10H16N6O9P2/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(25-10)1-24-27(22,23)15-26(19,20)21/h2-4,6-7,10,17-18H,1H2,(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKey	InChI	1.03	FJNYKURUYWTJIG-KQYNXXCUSA-N

Related Resource References

Resource Name	Reference
PubChem	13833211
ChEMBL	CHEMBL576570

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.