CID 16130774

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

Structural Information

Molecular Formula
C212H286N72O141P20
SMILES
CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OC3C(OC(C3OC)N4C=NC5=C(N=CN=C54)N)COP(=O)(O)OC6C(OC(C6OC)N7C=C(C(=O)NC7=O)C)COP(=O)(O)OC8C(OC(C8OC)N9C=CC(=NC9=O)N)COP(=O)(O)OC1C(OC(C1OC)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)OC1C(OC(C1OC)N1C=CC(=NC1=O)N)COP(=O)(O)OC1C(OC(C1OC)N1C=CC(=NC1=O)N)COP(=O)(O)OC1C(OC(C1OC)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)OC1C(OC(C1OC)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)OC1C(OC(C1OC)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)OC1C(OC(C1OC)N1C=CC(=NC1=O)N)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)OC1C(OC(C1OC)N1C=CC(=NC1=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=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=CC(=NC1=O)N)COP(=O)(O)OC1C(OC(C1OC)N1C=CC(=NC1=O)N)COP(=O)(O)O)O)OC
InChI
InChI=1S/C212H286N72O141P20/c1-77-41-273(209(302)261-169(77)286)177-137(347-5)117(285)81(387-177)45-368-427(309,310)418-129-93(399-189(149(129)359-17)277-69-237-109-157(221)229-65-233-161(109)277)57-381-438(331,332)417-128-90(396-188(148(128)358-16)276-44-80(4)172(289)264-212(276)305)54-376-431(317,318)410-121-88(394-181(141(121)351-9)268-36-28-104(216)248-204(268)297)52-374-439(333,334)419-130-94(400-190(150(130)360-18)278-70-238-110-158(222)230-66-234-162(110)278)58-379-432(319,320)411-123-84(390-183(143(123)353-11)270-38-30-106(218)250-206(270)299)48-370-430(315,316)409-120-87(393-180(140(120)350-8)267-35-27-103(215)247-203(267)296)51-373-440(335,336)420-131-96(402-191(151(131)361-19)279-71-239-111-159(223)231-67-235-163(111)279)60-382-444(343,344)424-136-99(405-196(156(136)366-24)284-76-244-116-168(284)256-200(228)260-176(116)293)63-385-443(341,342)421-132-95(401-192(152(132)362-20)280-72-240-112-160(224)232-68-236-164(112)280)59-380-433(321,322)412-125-89(395-185(145(125)355-13)272-40-32-108(220)252-208(272)301)53-375-441(337,338)422-133-97(403-193(153(133)363-21)281-73-241-113-165(281)253-197(225)257-173(113)290)61-383-435(325,326)414-124-85(391-184(144(124)354-12)271-39-31-107(219)251-207(271)300)49-371-429(313,314)408-119-86(392-179(139(119)349-7)266-34-26-102(214)246-202(266)295)50-372-436(327,328)415-126-91(397-186(146(126)356-14)274-42-78(2)170(287)262-210(274)303)55-377-437(329,330)416-127-92(398-187(147(127)357-15)275-43-79(3)171(288)263-211(275)304)56-378-442(339,340)423-134-100(406-194(154(134)364-22)282-74-242-114-166(282)254-198(226)258-174(114)291)64-386-445(345,346)425-135-98(404-195(155(135)365-23)283-75-243-115-167(283)255-199(227)259-175(115)292)62-384-434(323,324)413-122-83(389-182(142(122)352-10)269-37-29-105(217)249-205(269)298)47-369-428(311,312)407-118-82(46-367-426(306,307)308)388-178(138(118)348-6)265-33-25-101(213)245-201(265)294/h25-44,65-76,81-100,117-156,177-196,285H,45-64H2,1-24H3,(H,309,310)(H,311,312)(H,313,314)(H,315,316)(H,317,318)(H,319,320)(H,321,322)(H,323,324)(H,325,326)(H,327,328)(H,329,330)(H,331,332)(H,333,334)(H,335,336)(H,337,338)(H,339,340)(H,341,342)(H,343,344)(H,345,346)(H2,213,245,294)(H2,214,246,295)(H2,215,247,296)(H2,216,248,297)(H2,217,249,298)(H2,218,250,299)(H2,219,251,300)(H2,220,252,301)(H2,221,229,233)(H2,222,230,234)(H2,223,231,235)(H2,224,232,236)(H,261,286,302)(H,262,287,303)(H,263,288,304)(H,264,289,305)(H2,306,307,308)(H3,225,253,257,290)(H3,226,254,258,291)(H3,227,255,259,292)(H3,228,256,260,293)
InChIKey
KRINTESOFRLIHS-UHFFFAOYSA-N
Compound name
[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-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-[[5-(6-aminopurin-9-yl)-3-[hydroxy-[[3-hydroxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]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-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-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-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxyoxolan-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-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-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

6715.2173 Da
Monoisotopic Mass

-50.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6716.2246 311.5
[M+Na]+ 6738.2065 311.5
[M-H]- 6714.2100 311.5
[M+NH4]+ 6733.2511 311.5
[M+K]+ 6754.1805 311.5
[M+H-H2O]+ 6698.2146 311.5
[M+HCOO]- 6760.2155 311.5
[M+CH3COO]- 6774.2312 311.5
[M+Na-2H]- 6736.1920 311.5
[M]+ 6715.2168 311.5
[M]- 6715.2178 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.