CID 16130781

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

Structural Information

Molecular Formula
C215H286N78O141P20
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=NC9=C8N=C(NC9=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=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=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=NC2=C(N=CN=C21)N)COP(=O)(O)OC1C(OC(C1OC)N1C=CC(=NC1=O)N)COP(=O)(O)O)OP(=O)(O)OCC1C(C(C(O1)N1C=NC2=C(N=CN=C21)N)OC)OP(=O)(O)OCC1C(C(C(O1)N1C=CC(=NC1=O)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=C(N=CN=C21)N)OC)OP(=O)(O)OCC1C(C(C(O1)N1C=NC2=C1N=C(NC2=O)N)OC)O)OC
InChI
InChI=1S/C215H286N78O141P20/c1-74-35-279(212(311)270-169(74)295)186-140(362-11)120(421-442(330,331)378-41-80-116(136(358-7)182(398-80)275-31-26-99(217)252-208(275)307)417-438(322,323)382-45-84-121(141(363-12)187(402-84)280-36-75(2)170(296)271-213(280)312)422-443(332,333)388-52-91-126(146(368-17)192(409-91)285-65-242-105-156(223)234-61-238-160(105)285)427-447(340,341)380-43-82-119(139(361-10)185(400-82)278-34-29-102(220)255-211(278)310)419-440(326,327)390-53-92-131(151(373-22)197(410-92)291-71-248-111-166(291)260-204(229)267-177(111)303)432-452(350,351)389-49-88-124(144(366-15)190(406-88)283-63-240-103-154(221)232-59-236-158(103)283)425-436(318,319)377-39-78-114(294)134(356-5)180(396-78)287-67-244-107-162(287)256-200(225)263-173(107)299)86(404-186)47-384-450(346,347)430-129-96(414-195(149(129)371-20)289-69-246-109-164(289)258-202(227)265-175(109)301)57-394-453(352,353)433-132-93(411-198(152(132)374-23)292-72-249-112-167(292)261-205(230)268-178(112)304)54-391-441(328,329)420-118-81(399-184(138(118)360-9)277-33-28-101(219)254-210(277)309)42-379-446(338,339)426-125-90(408-191(145(125)367-16)284-64-241-104-155(222)233-60-237-159(104)284)51-387-439(324,325)418-117-83(401-183(137(117)359-8)276-32-27-100(218)253-209(276)308)44-381-448(342,343)429-128-94(412-194(148(128)370-19)288-68-245-108-163(288)257-201(226)264-174(108)300)55-392-444(334,335)424-123-87(405-189(143(123)365-14)282-38-77(4)172(298)273-215(282)314)48-385-451(348,349)431-130-97(415-196(150(130)372-21)290-70-247-110-165(290)259-203(228)266-176(110)302)58-395-454(354,355)434-133-95(413-199(153(133)375-24)293-73-250-113-168(293)262-206(231)269-179(113)305)56-393-445(336,337)423-122-85(403-188(142(122)364-13)281-37-76(3)171(297)272-214(281)313)46-383-449(344,345)428-127-89(407-193(147(127)369-18)286-66-243-106-157(224)235-62-239-161(106)286)50-386-437(320,321)416-115-79(40-376-435(315,316)317)397-181(135(115)357-6)274-30-25-98(216)251-207(274)306/h25-38,59-73,78-97,114-153,180-199,294H,39-58H2,1-24H3,(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)(H,354,355)(H2,216,251,306)(H2,217,252,307)(H2,218,253,308)(H2,219,254,309)(H2,220,255,310)(H2,221,232,236)(H2,222,233,237)(H2,223,234,238)(H2,224,235,239)(H,270,295,311)(H,271,296,312)(H,272,297,313)(H,273,298,314)(H2,315,316,317)(H3,225,256,263,299)(H3,226,257,264,300)(H3,227,258,265,301)(H3,228,259,266,302)(H3,229,260,267,303)(H3,230,261,268,304)(H3,231,262,269,305)
InChIKey
YUGYIYDNJGBPGL-UHFFFAOYSA-N
Compound name
[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[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-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-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-(4-amino-2-oxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-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-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-(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-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-5-(6-aminopurin-9-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

6835.236 Da
Monoisotopic Mass

-50.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6836.2433 311.5
[M+Na]+ 6858.2252 311.5
[M-H]- 6834.2287 311.5
[M+NH4]+ 6853.2698 311.5
[M+K]+ 6874.1992 311.5
[M+H-H2O]+ 6818.2333 311.5
[M+HCOO]- 6880.2342 311.5
[M+CH3COO]- 6894.2499 311.5
[M+Na-2H]- 6856.2107 311.5
[M]+ 6835.2355 311.5
[M]- 6835.2365 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.