Miravirsen sodium salt

Structural Information

Molecular Formula

C₁₅₆H₁₉₅N₄₉O₈₃P₁₄S₁₄

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=S)(O)O[C@H]3[C@@H]4[C@@H](O[C@@]3(CO4)COP(=S)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=S)(O)O[C@H]6[C@@H]7[C@@H](O[C@@]6(CO7)CO)N8C=C(C(=NC8=O)N)C)N9C=CC(=NC9=O)N)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OC[C@@]12CO[C@H]([C@@H]1OP(=S)(O)OC[C@@]13CO[C@H]([C@@H]1OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC4=C(N=CN=C41)N)OP(=S)(O)OC[C@@]14CO[C@H]([C@@H]1OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC5=C(N=CN=C51)N)OP(=S)(O)OC[C@@]15CO[C@H]([C@@H]1OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OC[C@@]16CO[C@H]([C@@H]1OP(=S)(O)OC[C@@]17CO[C@H]([C@@H]1O)[C@@H](O7)N1C=C(C(=NC1=O)N)C)[C@@H](O6)N1C=C(C(=NC1=O)N)C)[C@@H](O5)N1C=C(C(=NC1=O)N)C)[C@@H](O4)N1C=C(C(=NC1=O)N)C)[C@@H](O3)N1C=C(C(=O)NC1=O)C)[C@@H](O2)N1C=NC2=C1N=C(NC2=O)N

InChI

InChI=1S/C156H195N49O83P14S14/c1-60-21-196(140(215)180-112(60)159)129-96-104(207)150(268-129,39-238-96)46-253-301(236,315)287-109-101-133(200-25-64(5)116(163)184-144(200)219)271-153(109,42-243-101)49-256-297(232,311)279-73-18-89(195-28-67(8)126(210)189-147(195)222)264-80(73)35-251-293(228,307)283-106-98-131(198-23-62(3)114(161)182-142(198)217)269-151(106,40-240-98)48-255-300(235,314)281-75-20-91(203-57-175-93-118(165)169-54-172-121(93)203)266-82(75)36-252-294(229,308)284-107-99-132(199-24-63(4)115(162)183-143(199)218)270-152(107,41-241-99)47-254-299(234,313)280-74-19-90(202-56-174-92-117(164)168-53-171-120(92)202)265-81(74)31-247-289(224,303)275-69-14-85(191-12-10-83(157)178-138(191)213)260-76(69)32-249-292(227,306)285-108-100-134(201-29-68(9)127(211)190-148(201)223)272-154(108,43-242-100)52-259-302(237,316)288-111-103-136(205-59-177-95-123(205)185-137(167)186-128(95)212)274-156(111,45-245-103)51-258-298(233,312)278-72-17-88(194-27-66(7)125(209)188-146(194)221)262-78(72)30-246-290(225,304)276-71-16-87(193-26-65(6)124(208)187-145(193)220)263-79(71)34-250-295(230,309)286-110-102-135(204-58-176-94-119(166)170-55-173-122(94)204)273-155(110,44-244-102)50-257-296(231,310)277-70-15-86(192-13-11-84(158)179-139(192)214)261-77(70)33-248-291(226,305)282-105-97-130(267-149(105,37-206)38-239-97)197-22-61(2)113(160)181-141(197)216/h10-13,21-29,53-59,69-82,85-91,96-111,129-136,206-207H,14-20,30-52H2,1-9H3,(H,224,303)(H,225,304)(H,226,305)(H,227,306)(H,228,307)(H,229,308)(H,230,309)(H,231,310)(H,232,311)(H,233,312)(H,234,313)(H,235,314)(H,236,315)(H,237,316)(H2,157,178,213)(H2,158,179,214)(H2,159,180,215)(H2,160,181,216)(H2,161,182,217)(H2,162,183,218)(H2,163,184,219)(H2,164,168,171)(H2,165,169,172)(H2,166,170,173)(H,187,208,220)(H,188,209,221)(H,189,210,222)(H,190,211,223)(H3,167,185,186,212)/t69-,70-,71-,72-,73-,74-,75-,76+,77+,78+,79+,80+,81+,82+,85+,86+,87+,88+,89+,90+,91+,96+,97+,98+,99+,100+,101+,102+,103+,104-,105-,106-,107-,108-,109-,110-,111-,129+,130+,131+,132+,133+,134+,135+,136+,149+,150-,151-,152-,153-,154-,155-,156-,289?,290?,291?,292?,293?,294?,295?,296?,297?,298?,299?,300?,301?,302?/m0/s1

InChIKey

RJUXZHVRDPBRSK-RVEWPSECSA-N

Compound name

1-[(2R,4S,5R)-4-[[(2R,3S,5R)-3-[[(1S,3R,4R,7S)-7-[[(1S,3R,4R,7S)-7-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(1S,3R,4R,7S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-[[(2R,3S,5R)-3-[[(1S,3R,4R,7S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-[[(2R,3S,5R)-3-[[(1S,3R,4R,7S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-[[(1S,3R,4R,7S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(2-amino-6-oxo-1H-purin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(1S,3R,4R,7S)-1-[[[(2R,3S,5R)-2-[[[(1R,3R,4R,7S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

Related CIDs

• CID 121494115