(2R,3R,4R,5R)-5-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-2-({[(S)-({(3R,4R)-4-({[(S)-{[(2R,3R,4R,5R)-5-(2-amino-6-oxo-6,8-dihydro-9H-purin-9-yl)-2-(hydroxymethyl)-4-methoxytetrahydrofuran-3-yl]oxy}(hydroxy)phosphoryl]oxy}methyl)-1-[(4-amino-5H-pyrro (Q27466773)

(2R,3R,4R,5R)-5-(2-Amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-2-({[({(3R,4R)-4-({[{[(2R,3R,4R,5R)-5-(2-amino-6-oxo-6,8-dihydro-9H-purin-9-yl)-2-(hydroxymethyl)-4-methoxytetrahydro-3-furanyl]oxy}(hydroxy)p (English)

19 October 2016

chemical formula

C₃₇H₅₂N₁₅O₂₀P₃

1 reference

stated in

RCSB protein data bank

PDB ligand ID

TXN

16 February 2021

canonical SMILES

COC1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)COP(=O)(O)OC4CN(CC4COP(=O)(O)OC5C(OC(C5OC)N6CN=C7C6=NC(=NC7=O)N)CO)CC8=CNC9=C8N=CN=C9N)OP(=O)(O)OCCCO

1 reference

(2R,3R,4R,5R)-5-(2-Amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-2-({[({(3R,4R)-4-({[{[(2R,3R,4R,5R)-5-(2-amino-6-oxo-6,8-dihydro-9H-purin-9-yl)-2-(hydroxymethyl)-4-methoxytetrahydro-3-furanyl]oxy}(hydroxy)p (English)

19 October 2016

isomeric SMILES

CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC(=NC3=O)N)COP(=O)(O)O[C@H]4CN(C[C@@H]4COP(=O)(O)O[C@@H]5[C@H](O[C@H]([C@@H]5OC)N6CN=C7C6=NC(=NC7=O)N)CO)CC8=CNC9=C8N=CN=C9N)OP(=O)(O)OCCCO

1 reference

(2R,3R,4R,5R)-5-(2-Amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-2-({[({(3R,4R)-4-({[{[(2R,3R,4R,5R)-5-(2-amino-6-oxo-6,8-dihydro-9H-purin-9-yl)-2-(hydroxymethyl)-4-methoxytetrahydro-3-furanyl]oxy}(hydroxy)p (English)

InChI=1S/C37H52N15O20P3/c1-63-27-25(19(10-54)68-34(27)51-14-44-23-30(51)46-36(39)48-32(23)55)71-75(61,62)66-11-17-8-50(7-16-6-41-22-21(16)42-13-43-29(22)38)9-18(17)70-74(59,60)67-12-20-26(72-73(57,58)65-5-3-4-53)28(64-2)35(69-20)52-15-45-24-31(52)47-37(40)49-33(24)56/h6,13,15,17-20,25-28,34-35,41,53-54H,3-5,7-12,14H2,1-2H3,(H,57,58)(H,59,60)(H,61,62)(H2,38,42,43)(H2,39,48,55)(H3,40,47,49,56)/t17-,18+,19-,20-,25-,26-,27-,28-,34-,35-/m1/s1

19 October 2016

Identifiers

InChI

1 reference

based on heuristic

inferred from SMILES

InChIKey

XYVXLTGAFUOPLT-UTNLYJRASA-N

1 reference

(2R,3R,4R,5R)-5-(2-Amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-2-({[({(3R,4R)-4-({[{[(2R,3R,4R,5R)-5-(2-amino-6-oxo-6,8-dihydro-9H-purin-9-yl)-2-(hydroxymethyl)-4-methoxytetrahydro-3-furanyl]oxy}(hydroxy)p (English)

19 October 2016

1 reference