3F5

5'-O-(2-amino-2-oxoethyl)-8-(methylamino)adenosine

Created:	2010-03-17
Last modified:	2011-06-04

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1 entries where 3F5 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	4
Bond Count	46
Aromatic Bond Count	10

2D diagram of 3F5

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Chemical Component Summary
Name	5'-O-(2-amino-2-oxoethyl)-8-(methylamino)adenosine
Systematic Name (OpenEye OEToolkits)	2-[[(2R,3S,4R,5R)-5-[6-azanyl-8-(methylamino)purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxy]ethanamide
Formula	C₁₃ H₁₉ N₇ O₅
Molecular Weight	353.334
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N)COCC3OC(n2c(nc1c(ncnc12)N)NC)C(O)C3O
SMILES	CACTVS	3.370	CNc1nc2c(N)ncnc2n1[CH]3O[CH](COCC(N)=O)[CH](O)[CH]3O
SMILES	OpenEye OEToolkits	1.7.0	CNc1nc2c(ncnc2n1C3C(C(C(O3)COCC(=O)N)O)O)N
Canonical SMILES	CACTVS	3.370	CNc1nc2c(N)ncnc2n1[C@@H]3O[C@H](COCC(N)=O)[C@@H](O)[C@H]3O
Canonical SMILES	OpenEye OEToolkits	1.7.0	CNc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COCC(=O)N)O)O)N
InChI	InChI	1.03	InChI=1S/C13H19N7O5/c1-16-13-19-7-10(15)17-4-18-11(7)20(13)12-9(23)8(22)5(25-12)2-24-3-6(14)21/h4-5,8-9,12,22-23H,2-3H2,1H3,(H2,14,21)(H,16,19)(H2,15,17,18)/t5-,8-,9-,12-/m1/s1
InChIKey	InChI	1.03	YTEPWBADDXGTBX-JJNLEZRASA-N

Related Resource References

Resource Name	Reference
PubChem	45102751
ChEMBL	CHEMBL1614761

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