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Tofersen

C230H317N72O123P19S15 — CID 172873402

💊View drug profile → tofersen

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[3-[[3-[[3-[[3-[[3-[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[3-[[3-[[3-[[3-[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[3-[[3-[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[3-[[3-[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy-[[3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [2-[[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate
SMILESCOCCOC1C(O)C(COP(O)(=S)OC2C(COP(=O)(O)OC3C(COP(=O)(S)OC4C(COP(=O)(O)OC5C(COP(O)(=S)OC6CC(n7cnc8c(N)ncnc87)OC6COP(O)(=S)OC6CC(n7cc(C)c(=O)[nH]c7=O)OC6COP(O)(=S)OC6CC(n7cc(C)c(N)nc7=O)OC6COP(O)(=S)OC6CC(n7cc(C)c(=O)[nH]c7=O)OC6COP(O)(=S)OC6CC(n7cc(C)c(=O)[nH]c7=O)OC6COP(O)(=S)OC6CC(n7cc(C)c(=O)[nH]c7=O)OC6COP(O)(=S)OC6CC(n7cnc8c(N)ncnc87)OC6COP(O)(=S)OC6CC(n7cc(C)c(N)nc7=O)OC6COP(O)(=S)OC6CC(n7cnc8c(N)ncnc87)OC6COP(O)(=S)OC6CC(n7cc(C)c(=O)[nH]c7=O)OC6COP(O)(=S)OC6C(COP(=O)(O)OC7C(COP(O)(=S)OC8C(COP(=O)(O)OC9C(COP(O)(=S)OC%10C(CO)OC(n%11cc(C)c(N)nc%11=O)C%10OCCOC)OC(n%10cnc%11c(N)ncnc%11%10)C9OCCOC)OC(n9cnc%10c(=O)[nH]c(N)nc%109)C8OCCOC)OC(n8cnc9c(=O)[nH]c(N)nc98)C7OCCOC)OC(n7cnc8c(N)ncnc87)C6OCCOC)OC(n6cc(C)c(N)nc6=O)C5OCCOC)OC(n5cnc6c(N)ncnc65)C4OCCOC)OC(n4cnc5c(=O)[nH]c(N)nc54)C3OCCOC)OC(n3cc(C)c(N)nc3=O)C2OCCOC)OC1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C230H317N72O123P19S15/c1-98-52-283(220(314)266-178(98)231)139-42-109(407-430(333,445)373-66-124-114(47-144(391-124)288-60-106(9)201(308)280-228(288)322)412-435(338,450)380-72-129-118(51-148(396-129)296-91-259-151-185(238)247-85-253-191(151)296)416-439(342,454)383-79-135-160(170(360-34-24-350-14)209(400-135)291-55-101(4)181(234)269-223(291)317)417-426(325,326)369-77-133-166(176(366-40-30-356-20)213(402-133)299-94-262-154-188(241)250-88-256-194(154)299)424-443(346,458)385-81-137-162(172(362-36-26-352-16)214(405-137)300-95-263-155-195(300)271-217(242)274-204(155)311)419-427(327,328)368-75-131-164(174(364-38-28-354-18)210(399-131)292-56-102(5)182(235)270-224(292)318)422-441(344,456)382-74-130-158(304)168(358-32-22-348-12)207(398-130)293-62-108(11)203(310)282-230(293)324)120(387-139)64-372-431(334,446)409-111-44-141(285-57-103(6)198(305)277-225(285)319)389-122(111)67-374-432(335,447)410-112-45-142(286-58-104(7)199(306)278-226(286)320)390-123(112)68-375-433(336,448)411-113-46-143(287-59-105(8)200(307)279-227(287)321)392-125(113)69-377-438(341,453)415-117-50-147(295-90-258-150-184(237)246-84-252-190(150)295)394-127(117)70-378-434(337,449)408-110-43-140(284-53-99(2)179(232)267-221(284)315)388-121(110)65-376-437(340,452)414-116-49-146(294-89-257-149-183(236)245-83-251-189(149)294)395-128(116)71-379-436(339,451)413-115-48-145(289-61-107(10)202(309)281-229(289)323)393-126(115)73-381-440(343,455)423-165-132(401-212(175(165)365-39-29-355-19)298-93-261-153-187(240)249-87-255-193(153)298)76-370-429(331,332)420-163-138(406-215(173(163)363-37-27-353-17)301-96-264-156-196(301)272-218(243)275-205(156)312)82-386-444(347,459)425-167-134(403-216(177(167)367-41-31-357-21)302-97-265-157-197(302)273-219(244)276-206(157)313)78-371-428(329,330)418-161-136(404-211(171(161)361-35-25-351-15)297-92-260-152-186(239)248-86-254-192(152)297)80-384-442(345,457)421-159-119(63-303)397-208(169(159)359-33-23-349-13)290-54-100(3)180(233)268-222(290)316/h52-62,83-97,109-148,158-177,207-216,303-304H,22-51,63-82H2,1-21H3,(H,325,326)(H,327,328)(H,329,330)(H,331,332)(H,333,445)(H,334,446)(H,335,447)(H,336,448)(H,337,449)(H,338,450)(H,339,451)(H,340,452)(H,341,453)(H,342,454)(H,343,455)(H,344,456)(H,345,457)(H,346,458)(H,347,459)(H2,231,266,314)(H2,232,267,315)(H2,233,268,316)(H2,234,269,317)(H2,235,270,318)(H2,236,245,251)(H2,237,246,252)(H2,238,247,253)(H2,239,248,254)(H2,240,249,255)(H2,241,250,256)(H,277,305,319)(H,278,306,320)(H,279,307,321)(H,280,308,322)(H,281,309,323)(H,282,310,324)(H3,242,271,274,311)(H3,243,272,275,312)(H3,244,273,276,313)
InChIKeyAZBXTZOFHIRMCD-UHFFFAOYSA-N
MW7127.96 g/mol
LogP-4.82
Rot. Bonds156

About Tofersen

Tofersen (PubChem CID 172873402) has the molecular formula C230H317N72O123P19S15 and a molecular weight of 7127.96 g/mol. Its IUPAC name is [3-[[3-[[3-[[3-[[3-[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[3-[[3-[[3-[[3-[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[3-[[3-[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[3-[[3-[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy-[[3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [2-[[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate.

Molecular Properties

Compound NameTofersen
PubChem CID172873402
Molecular FormulaC230H317N72O123P19S15
Molecular Weight7127.96 g/mol
Exact Mass7123.16
IUPAC Name[3-[[3-[[3-[[3-[[3-[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[3-[[3-[[3-[[3-[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[3-[[3-[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[3-[[3-[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy-[[3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [2-[[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate
SMILESCOCCOC1C(O)C(COP(O)(=S)OC2C(COP(=O)(O)OC3C(COP(=O)(S)OC4C(COP(=O)(O)OC5C(COP(O)(=S)OC6CC(n7cnc8c(N)ncnc87)OC6COP(O)(=S)OC6CC(n7cc(C)c(=O)[nH]c7=O)OC6COP(O)(=S)OC6CC(n7cc(C)c(N)nc7=O)OC6COP(O)(=S)OC6CC(n7cc(C)c(=O)[nH]c7=O)OC6COP(O)(=S)OC6CC(n7cc(C)c(=O)[nH]c7=O)OC6COP(O)(=S)OC6CC(n7cc(C)c(=O)[nH]c7=O)OC6COP(O)(=S)OC6CC(n7cnc8c(N)ncnc87)OC6COP(O)(=S)OC6CC(n7cc(C)c(N)nc7=O)OC6COP(O)(=S)OC6CC(n7cnc8c(N)ncnc87)OC6COP(O)(=S)OC6CC(n7cc(C)c(=O)[nH]c7=O)OC6COP(O)(=S)OC6C(COP(=O)(O)OC7C(COP(O)(=S)OC8C(COP(=O)(O)OC9C(COP(O)(=S)OC%10C(CO)OC(n%11cc(C)c(N)nc%11=O)C%10OCCOC)OC(n%10cnc%11c(N)ncnc%11%10)C9OCCOC)OC(n9cnc%10c(=O)[nH]c(N)nc%109)C8OCCOC)OC(n8cnc9c(=O)[nH]c(N)nc98)C7OCCOC)OC(n7cnc8c(N)ncnc87)C6OCCOC)OC(n6cc(C)c(N)nc6=O)C5OCCOC)OC(n5cnc6c(N)ncnc65)C4OCCOC)OC(n4cnc5c(=O)[nH]c(N)nc54)C3OCCOC)OC(n3cc(C)c(N)nc3=O)C2OCCOC)OC1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C230H317N72O123P19S15/c1-98-52-283(220(314)266-178(98)231)139-42-109(407-430(333,445)373-66-124-114(47-144(391-124)288-60-106(9)201(308)280-228(288)322)412-435(338,450)380-72-129-118(51-148(396-129)296-91-259-151-185(238)247-85-253-191(151)296)416-439(342,454)383-79-135-160(170(360-34-24-350-14)209(400-135)291-55-101(4)181(234)269-223(291)317)417-426(325,326)369-77-133-166(176(366-40-30-356-20)213(402-133)299-94-262-154-188(241)250-88-256-194(154)299)424-443(346,458)385-81-137-162(172(362-36-26-352-16)214(405-137)300-95-263-155-195(300)271-217(242)274-204(155)311)419-427(327,328)368-75-131-164(174(364-38-28-354-18)210(399-131)292-56-102(5)182(235)270-224(292)318)422-441(344,456)382-74-130-158(304)168(358-32-22-348-12)207(398-130)293-62-108(11)203(310)282-230(293)324)120(387-139)64-372-431(334,446)409-111-44-141(285-57-103(6)198(305)277-225(285)319)389-122(111)67-374-432(335,447)410-112-45-142(286-58-104(7)199(306)278-226(286)320)390-123(112)68-375-433(336,448)411-113-46-143(287-59-105(8)200(307)279-227(287)321)392-125(113)69-377-438(341,453)415-117-50-147(295-90-258-150-184(237)246-84-252-190(150)295)394-127(117)70-378-434(337,449)408-110-43-140(284-53-99(2)179(232)267-221(284)315)388-121(110)65-376-437(340,452)414-116-49-146(294-89-257-149-183(236)245-83-251-189(149)294)395-128(116)71-379-436(339,451)413-115-48-145(289-61-107(10)202(309)281-229(289)323)393-126(115)73-381-440(343,455)423-165-132(401-212(175(165)365-39-29-355-19)298-93-261-153-187(240)249-87-255-193(153)298)76-370-429(331,332)420-163-138(406-215(173(163)363-37-27-353-17)301-96-264-156-196(301)272-218(243)275-205(156)312)82-386-444(347,459)425-167-134(403-216(177(167)367-41-31-357-21)302-97-265-157-197(302)273-219(244)276-206(157)313)78-371-428(329,330)418-161-136(404-211(171(161)361-35-25-351-15)297-92-260-152-186(239)248-86-254-192(152)297)80-384-442(345,457)421-159-119(63-303)397-208(169(159)359-33-23-349-13)290-54-100(3)180(233)268-222(290)316/h52-62,83-97,109-148,158-177,207-216,303-304H,22-51,63-82H2,1-21H3,(H,325,326)(H,327,328)(H,329,330)(H,331,332)(H,333,445)(H,334,446)(H,335,447)(H,336,448)(H,337,449)(H,338,450)(H,339,451)(H,340,452)(H,341,453)(H,342,454)(H,343,455)(H,344,456)(H,345,457)(H,346,458)(H,347,459)(H2,231,266,314)(H2,232,267,315)(H2,233,268,316)(H2,234,269,317)(H2,235,270,318)(H2,236,245,251)(H2,237,246,252)(H2,238,247,253)(H2,239,248,254)(H2,240,249,255)(H2,241,250,256)(H,277,305,319)(H,278,306,320)(H,279,307,321)(H,280,308,322)(H,281,309,323)(H,282,310,324)(H3,242,271,274,311)(H3,243,272,275,312)(H3,244,273,276,313)
InChIKeyAZBXTZOFHIRMCD-UHFFFAOYSA-N
XLogP-4.82
TPSA2530.09 Ų
H-Bond Donors44
H-Bond Acceptors182
Rotatable Bonds156
Heavy Atoms459
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5007127.96
LogP ≤ 5-4.82
H-Bond Donors ≤ 544
H-Bond Acceptors ≤ 10182

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Related Compounds

Imetelstat
CID 72941969
Volanesorsen
CID 121494123
Apatorsen
CID 91865088
Imetelstat Sodium
CID 72941968
OGX-011 Parent Acid
CID 72941942
Mipomersen Sodium
CID 44564107
Thrombin aptamer
CID 44569273
CID 56841946
CID 56841946
Mongersen
CID 121490254
Cobomarsen
CID 126480232
Unii-9GJ8S4GU0M
CID 118984467
Agro 100
CID 121494112

Frequently Asked Questions

What is the IUPAC name of Tofersen?
The IUPAC name of Tofersen (CID 172873402) is [3-[[3-[[3-[[3-[[3-[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[3-[[3-[[3-[[3-[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[3-[[3-[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[3-[[3-[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy-[[3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [2-[[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate.
What is the SMILES notation for Tofersen?
The canonical SMILES for Tofersen is COCCOC1C(O)C(COP(O)(=S)OC2C(COP(=O)(O)OC3C(COP(=O)(S)OC4C(COP(=O)(O)OC5C(COP(O)(=S)OC6CC(n7cnc8c(N)ncnc87)OC6COP(O)(=S)OC6CC(n7cc(C)c(=O)[nH]c7=O)OC6COP(O)(=S)OC6CC(n7cc(C)c(N)nc7=O)OC6COP(O)(=S)OC6CC(n7cc(C)c(=O)[nH]c7=O)OC6COP(O)(=S)OC6CC(n7cc(C)c(=O)[nH]c7=O)OC6COP(O)(=S)OC6CC(n7cc(C)c(=O)[nH]c7=O)OC6COP(O)(=S)OC6CC(n7cnc8c(N)ncnc87)OC6COP(O)(=S)OC6CC(n7cc(C)c(N)nc7=O)OC6COP(O)(=S)OC6CC(n7cnc8c(N)ncnc87)OC6COP(O)(=S)OC6CC(n7cc(C)c(=O)[nH]c7=O)OC6COP(O)(=S)OC6C(COP(=O)(O)OC7C(COP(O)(=S)OC8C(COP(=O)(O)OC9C(COP(O)(=S)OC%10C(CO)OC(n%11cc(C)c(N)nc%11=O)C%10OCCOC)OC(n%10cnc%11c(N)ncnc%11%10)C9OCCOC)OC(n9cnc%10c(=O)[nH]c(N)nc%109)C8OCCOC)OC(n8cnc9c(=O)[nH]c(N)nc98)C7OCCOC)OC(n7cnc8c(N)ncnc87)C6OCCOC)OC(n6cc(C)c(N)nc6=O)C5OCCOC)OC(n5cnc6c(N)ncnc65)C4OCCOC)OC(n4cnc5c(=O)[nH]c(N)nc54)C3OCCOC)OC(n3cc(C)c(N)nc3=O)C2OCCOC)OC1n1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of Tofersen?
The InChIKey is AZBXTZOFHIRMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C230H317N72O123P19S15/c1-98-52-283(220(314)266-178(98)231)139-42-109(407-430(333,445)373-66-124-114(47-144(391-124)288-60-106(9)201(308)280-228(288)322)412-435(338,450)380-72-129-118(51-148(396-129)296-91-259-151-185(238)247-85-253-191(151)296)416-439(342,454)383-79-135-160(170(360-34-24-350-14)209(400-135)291-55-101(4)181(234)269-223(291)317)417-426(325,326)369-77-133-166(176(366-40-30-356-20)213(402-133)299-94-262-154-188(241)250-88-256-194(154)299)424-443(346,458)385-81-137-162(172(362-36-26-352-16)214(405-137)300-95-263-155-195(300)271-217(242)274-204(155)311)419-427(327,328)368-75-131-164(174(364-38-28-354-18)210(399-131)292-56-102(5)182(235)270-224(292)318)422-441(344,456)382-74-130-158(304)168(358-32-22-348-12)207(398-130)293-62-108(11)203(310)282-230(293)324)120(387-139)64-372-431(334,446)409-111-44-141(285-57-103(6)198(305)277-225(285)319)389-122(111)67-374-432(335,447)410-112-45-142(286-58-104(7)199(306)278-226(286)320)390-123(112)68-375-433(336,448)411-113-46-143(287-59-105(8)200(307)279-227(287)321)392-125(113)69-377-438(341,453)415-117-50-147(295-90-258-150-184(237)246-84-252-190(150)295)394-127(117)70-378-434(337,449)408-110-43-140(284-53-99(2)179(232)267-221(284)315)388-121(110)65-376-437(340,452)414-116-49-146(294-89-257-149-183(236)245-83-251-189(149)294)395-128(116)71-379-436(339,451)413-115-48-145(289-61-107(10)202(309)281-229(289)323)393-126(115)73-381-440(343,455)423-165-132(401-212(175(165)365-39-29-355-19)298-93-261-153-187(240)249-87-255-193(153)298)76-370-429(331,332)420-163-138(406-215(173(163)363-37-27-353-17)301-96-264-156-196(301)272-218(243)275-205(156)312)82-386-444(347,459)425-167-134(403-216(177(167)367-41-31-357-21)302-97-265-157-197(302)273-219(244)276-206(157)313)78-371-428(329,330)418-161-136(404-211(171(161)361-35-25-351-15)297-92-260-152-186(239)248-86-254-192(152)297)80-384-442(345,457)421-159-119(63-303)397-208(169(159)359-33-23-349-13)290-54-100(3)180(233)268-222(290)316/h52-62,83-97,109-148,158-177,207-216,303-304H,22-51,63-82H2,1-21H3,(H,325,326)(H,327,328)(H,329,330)(H,331,332)(H,333,445)(H,334,446)(H,335,447)(H,336,448)(H,337,449)(H,338,450)(H,339,451)(H,340,452)(H,341,453)(H,342,454)(H,343,455)(H,344,456)(H,345,457)(H,346,458)(H,347,459)(H2,231,266,314)(H2,232,267,315)(H2,233,268,316)(H2,234,269,317)(H2,235,270,318)(H2,236,245,251)(H2,237,246,252)(H2,238,247,253)(H2,239,248,254)(H2,240,249,255)(H2,241,250,256)(H,277,305,319)(H,278,306,320)(H,279,307,321)(H,280,308,322)(H,281,309,323)(H,282,310,324)(H3,242,271,274,311)(H3,243,272,275,312)(H3,244,273,276,313).
What are the key properties of Tofersen?
Tofersen has a molecular weight of 7127.96 g/mol, XLogP of -4.82, 156 rotatable bonds, 44 hydrogen bond donors, and 182 hydrogen bond acceptors.
Where does this data come from?
All data for Tofersen is sourced from PubChem (CID 172873402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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