F2A

2'-deoxy-5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]adenosine

Created:	2008-02-04
Last modified:	2011-06-04

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10 entries where F2A is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	5
Bond Count	50
Aromatic Bond Count	10

2D diagram of F2A

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Chemical Component Summary
Name	2'-deoxy-5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]adenosine
Systematic Name (OpenEye OEToolkits)	[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-oxolan-2-yl]methoxy-[(hydroxy-phosphonooxy-phosphoryl)methyl]phosphinic acid
Formula	C₁₁ H₁₈ N₅ O₁₁ P₃
Molecular Weight	489.209
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=P(O)(O)OP(=O)(O)CP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O
SMILES	CACTVS	3.341	Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)O3
SMILES	OpenEye OEToolkits	1.5.0	c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O)N
Canonical SMILES	CACTVS	3.341	Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P@](O)(=O)C[P@@](O)(=O)O[P](O)(O)=O)O3
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(C[P@](=O)(O)OP(=O)(O)O)O)O)N
InChI	InChI	1.03	InChI=1S/C11H18N5O11P3/c12-10-9-11(14-3-13-10)16(4-15-9)8-1-6(17)7(26-8)2-25-28(18,19)5-29(20,21)27-30(22,23)24/h3-4,6-8,17H,1-2,5H2,(H,18,19)(H,20,21)(H2,12,13,14)(H2,22,23,24)/t6-,7+,8+/m0/s1
InChIKey	InChI	1.03	XETARULVTCYJAN-XLPZGREQSA-N

Related Resource References

Resource Name	Reference
PubChem	15667210
ChEMBL	CHEMBL1162297

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.