5'-Monophosphoryladenylyl-(2'-5')adenylyl-(2'-5')-8-bromoadenylyl-(2'-5')-8-bromoadenosine
[CAS# 143832-09-1]

Identification

• Name: 5'-Monophosphoryladenylyl-(2'-5')adenylyl-(2'-5')-8-bromoadenylyl-(2'-5')-8-bromoadenosine
• Synonyms: [1-[(2S,3S,4R,5R)-5-(6-Amino-8-Bromo-Purin-9-Yl)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-4-Hydroxy-3-Phosphonooxy-Tetrahydrofuran-2-Yl]Methyl]-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]-1-[[(2R,3R,4R,5R)-5-(6-Amino-8-Bromo-Purin-9-Yl)-3-Hydroxy-4-Phosphonooxy-Tetrahydrofuran-2-Yl]Methyl]-2-[(2R,3R,4R,5R)-5-(6-Aminopurin-9-Yl)-3-Hydroxy-4-Phosphonooxy-Tetrahydrofuran-2-Yl]Ethyl] Dihydrogen Phosphate; [1-[(2S,3S,4R,5R)-5-(6-Amino-8-Bromo-9-Purinyl)-2-[[(2R,3S,4R,5R)-5-(6-Amino-9-Purinyl)-4-Hydroxy-3-Phosphonooxy-2-Tetrahydrofuranyl]Methyl]-3,4-Dihydroxy-2-Tetrahydrofuranyl]-1-[[(2R,3R,4R,5R)-5-(6-Amino-8-Bromo-9-Purinyl)-3-Hydroxy-4-Phosphonooxy-2-Tetrahydrofuranyl]Methyl]-2-[(2R,3R,4R,5R)-5-(6-Amino-9-Purinyl)-3-Hydroxy-4-Phosphonooxy-2-Tetrahydrofuranyl]Ethyl] Dihydrogen Phosphate; [2-[(2S,3S,4R,5R)-5-(6-Amino-8-Bromo-Purin-9-Yl)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-4-Hydroxy-3-Phosphonooxy-Oxolan-2-Yl]Methyl]-3,4-Dihydroxy-Oxolan-2-Yl]-1-[(2R,3R,4R,5R)-5-(6-Amino-8-Bromo-Purin-9-Yl)-3-Hydroxy-4-Phosphonooxy-Oxolan-2-Yl]-3-[(2R,3R,4R,5R)-5-(6-Aminopurin-9-Yl)-3-Hydroxy-4-Phosphonooxy-Oxolan-2-Yl]Propan-2-Yl] Dihydrogen Phosphate
• Molecular Formula: C₄₀H₄₈Br₂N₂₀O₂₅P₄
• Molecular Weight: 1492.64
• CAS Registry Number: 143832-09-1
• SMILES: [C@]3(O[C@@H]([N]1C2=C(N=C1Br)C(=NC=N2)N)[C@H](O)[C@@H]3O)(C(O[P](=O)(O)O)(C[C@H]6O[C@@H]([N]4C5=C(N=C4Br)C(=NC=N5)N)[C@H](O[P](=O)(O)O)[C@@H]6O)C[C@H]9O[C@@H]([N]7C8=C(N=C7)C(=NC=N8)N)[C@H](O[P](=O)(O)O)[C@@H]9O)C[C@H]%12O[C@@H]([N]%10C%11=C(N=C%10)C(=NC=N%11)N)[C@H](O)[C@@H]%12O[P](=O)(O)O
• InChI: 1S/C40H48Br2N20O25P4/c41-37-57-15-27(45)49-6-53-31(15)61(37)34-20(66)24(67)40(83-34,3-12-21(84-88(68,69)70)19(65)33(82-12)59-8-55-13-25(43)47-4-51-29(13)59)39(87-91(77,78)79,1-10-17(63)22(85-89(71,72)73)35(80-10)60-9-56-14-26(44)48-5-52-30(14)60)2-11-18(64)23(86-90(74,75)76)36(81-11)62-32-16(58-38(62)42)28(46)50-7-54-32/h4-12,17-24,33-36,63-67H,1-3H2,(H2,43,47,51)(H2,44,48,52)(H2,45,49,53)(H2,46,50,54)(H2,68,69,70)(H2,71,72,73)(H2,74,75,76)(H2,77,78,79)/t10-,11-,12-,17-,18-,19-,20-,21-,22-,23-,24+,33-,34-,35-,36-,39?,40+/m1/s1
• InChIKey: QZXOIQORVRLRSZ-QOISNMLESA-N

Properties

• Density: 2.77g/cm³ (Cal.)