CID 16130792

C g t t t g g t t t t c t t t g a g g (2'-o-methyl)

Structural Information

Molecular Formula
C218H293N63O151P20
SMILES
CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OC3C(OC(C3OC)N4C=CC(=NC4=O)N)COP(=O)(O)OC5C(OC(C5OC)N6C=C(C(=O)NC6=O)C)COP(=O)(O)OC7C(OC(C7OC)N8C=C(C(=O)NC8=O)C)COP(=O)(O)OC9C(OC(C9OC)N1C=C(C(=O)NC1=O)C)COP(=O)(O)OC1C(OC(C1OC)N1C=C(C(=O)NC1=O)C)COP(=O)(O)OC1C(OC(C1OC)N1C=C(C(=O)NC1=O)C)COP(=O)(O)OC1C(OC(C1OC)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)OC1C(OC(C1OC)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)OC1C(OC(C1OC)N1C=C(C(=O)NC1=O)C)COP(=O)(O)OC1C(OC(C1OC)N1C=C(C(=O)NC1=O)C)COP(=O)(O)OC1C(OC(C1OC)N1C=C(C(=O)NC1=O)C)COP(=O)(O)OC1C(OC(C1OC)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)OC1C(OC(C1OC)N1C=CC(=NC1=O)N)COP(=O)(O)O)OP(=O)(O)OCC1C(C(C(O1)N1C=C(C(=O)NC1=O)C)OC)OP(=O)(O)OCC1C(C(C(O1)N1C=C(C(=O)NC1=O)C)OC)OP(=O)(O)OCC1C(C(C(O1)N1C=NC2=C1N=C(NC2=O)N)OC)OP(=O)(O)OCC1C(C(C(O1)N1C=NC2=C(N=CN=C21)N)OC)OP(=O)(O)OCC1C(C(C(O1)N1C=NC2=C1N=C(NC2=O)N)OC)OP(=O)(O)OCC1C(C(C(O1)N1C=NC2=C1N=C(NC2=O)N)OC)O)OC
InChI
InChI=1S/C218H293N63O151P20/c1-75-36-264(208(302)251-163(75)283)183-138(357-15)118(416-437(322,323)376-49-88-117(137(356-14)182(396-88)263-35-33-107(220)238-207(263)301)415-436(320,321)377-50-89-119(139(358-16)184(397-89)265-37-76(2)164(284)252-209(265)303)417-438(324,325)379-52-91-123(143(362-20)188(399-91)269-41-80(6)168(288)256-213(269)307)421-442(332,333)384-57-96-127(147(366-24)192(404-96)273-45-84(10)172(292)260-217(273)311)425-446(340,341)390-64-103-133(153(372-30)198(411-103)280-73-235-113-161(280)243-204(226)249-178(113)298)431-451(350,351)388-61-100-129(149(368-26)194(408-100)275-68-230-108-155(221)228-67-229-156(108)275)428-450(348,349)392-62-101-130(150(369-27)195(409-101)277-70-232-110-158(277)240-201(223)246-175(110)295)427-434(316,317)375-47-86-115(282)135(354-12)180(394-86)276-69-231-109-157(276)239-200(222)245-174(109)294)90(398-183)51-378-439(326,327)418-120-92(400-185(140(120)359-17)266-38-77(3)165(285)253-210(266)304)53-380-440(328,329)419-121-93(401-186(141(121)360-18)267-39-78(4)166(286)254-211(267)305)54-381-441(330,331)420-122-94(402-187(142(122)361-19)268-40-79(5)167(287)255-212(268)306)55-382-445(338,339)424-126-99(407-191(146(126)365-23)272-44-83(9)171(291)259-216(272)310)60-387-449(346,347)430-132-105(413-197(152(132)371-29)279-72-234-112-160(279)242-203(225)248-177(112)297)66-393-452(352,353)432-134-104(412-199(154(134)373-31)281-74-236-114-162(281)244-205(227)250-179(114)299)65-391-447(342,343)426-128-97(405-193(148(128)367-25)274-46-85(11)173(293)261-218(274)312)58-385-443(334,335)422-124-95(403-189(144(124)363-21)270-42-81(7)169(289)257-214(270)308)56-383-444(336,337)423-125-98(406-190(145(125)364-22)271-43-82(8)170(290)258-215(271)309)59-386-448(344,345)429-131-102(410-196(151(131)370-28)278-71-233-111-159(278)241-202(224)247-176(111)296)63-389-435(318,319)414-116-87(48-374-433(313,314)315)395-181(136(116)355-13)262-34-32-106(219)237-206(262)300/h32-46,67-74,86-105,115-154,180-199,282H,47-66H2,1-31H3,(H,316,317)(H,318,319)(H,320,321)(H,322,323)(H,324,325)(H,326,327)(H,328,329)(H,330,331)(H,332,333)(H,334,335)(H,336,337)(H,338,339)(H,340,341)(H,342,343)(H,344,345)(H,346,347)(H,348,349)(H,350,351)(H,352,353)(H2,219,237,300)(H2,220,238,301)(H2,221,228,229)(H,251,283,302)(H,252,284,303)(H,253,285,304)(H,254,286,305)(H,255,287,306)(H,256,288,307)(H,257,289,308)(H,258,290,309)(H,259,291,310)(H,260,292,311)(H,261,293,312)(H2,313,314,315)(H3,222,239,245,294)(H3,223,240,246,295)(H3,224,241,247,296)(H3,225,242,248,297)(H3,226,243,249,298)(H3,227,244,250,299)
InChIKey
SHUKIXOIHLNODG-UHFFFAOYSA-N
Compound name
[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

6828.194 Da
Monoisotopic Mass

-48.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6829.2013 311.5
[M+Na]+ 6851.1832 311.5
[M-H]- 6827.1867 311.5
[M+NH4]+ 6846.2278 311.5
[M+K]+ 6867.1572 311.5
[M+H-H2O]+ 6811.1913 311.5
[M+HCOO]- 6873.1922 311.5
[M+CH3COO]- 6887.2079 311.5
[M+Na-2H]- 6849.1687 311.5
[M]+ 6828.1935 311.5
[M]- 6828.1945 311.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.