CID 16134055

5'-r(ucccuuccugauacuagaa)-dt-dt-3'

Structural Information

Molecular Formula
C198H249N69O146P20
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4C(OC(C4O)N5C=NC6=C(N=CN=C65)N)COP(=O)(O)OC7C(OC(C7O)N8C=NC9=C(N=CN=C98)N)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)OC1C(OC(C1O)N1C=CC(=O)NC1=O)COP(=O)(O)OC1C(OC(C1O)N1C=CC(=NC1=O)N)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)OC1C(OC(C1O)N1C=CC(=O)NC1=O)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)OC1C(OC(C1O)N1C=CC(=O)NC1=O)COP(=O)(O)OC1C(OC(C1O)N1C=CC(=NC1=O)N)COP(=O)(O)OC1C(OC(C1O)N1C=CC(=NC1=O)N)COP(=O)(O)OC1C(OC(C1O)N1C=CC(=O)NC1=O)COP(=O)(O)OC1C(OC(C1O)N1C=CC(=O)NC1=O)COP(=O)(O)OC1C(OC(C1O)N1C=CC(=NC1=O)N)COP(=O)(O)OC1C(OC(C1O)N1C=CC(=NC1=O)N)COP(=O)(O)OC1C(OC(C1O)N1C=CC(=NC1=O)N)COP(=O)(O)OC1C(OC(C1O)N1C=CC(=O)NC1=O)CO)N1C=C(C(=O)NC1=O)C)O
InChI
InChI=1S/C198H249N69O146P20/c1-64-29-259(197(311)245-160(64)295)101-27-66(269)69(373-101)32-353-414(313,314)394-67-28-102(260-30-65(2)161(296)246-198(260)312)374-70(67)33-354-415(315,316)407-141-82(387-176(122(141)288)261-57-222-103-148(205)212-52-217-153(103)261)45-368-430(345,346)410-145-86(391-180(126(145)292)265-61-226-107-152(209)216-56-221-157(107)265)49-370-433(351,352)413-147-88(393-182(128(147)294)267-63-228-109-159(267)242-184(211)244-163(109)298)51-372-431(347,348)411-144-84(389-179(125(144)291)264-60-225-106-151(208)215-55-220-156(106)264)47-367-425(335,336)404-138-79(384-173(119(138)285)256-24-12-98(273)238-194(256)308)41-361-422(329,330)401-135-76(381-170(116(135)282)252-20-8-94(204)234-190(252)304)39-364-428(341,342)408-142-83(388-177(123(142)289)262-58-223-104-149(206)213-53-218-154(104)262)46-366-426(337,338)405-140-81(386-175(121(140)287)258-26-14-100(275)240-196(258)310)44-365-429(343,344)409-143-85(390-178(124(143)290)263-59-224-105-150(207)214-54-219-155(105)263)48-369-432(349,350)412-146-87(392-181(127(146)293)266-62-227-108-158(266)241-183(210)243-162(108)297)50-371-427(339,340)406-139-80(385-174(120(139)286)257-25-13-99(274)239-195(257)309)42-362-421(327,328)400-134-74(379-169(115(134)281)251-19-7-93(203)233-189(251)303)37-358-419(323,324)398-132-75(380-167(113(132)279)249-17-5-91(201)231-187(249)301)38-359-423(331,332)402-136-78(383-171(117(136)283)254-22-10-96(271)236-192(254)306)43-363-424(333,334)403-137-77(382-172(118(137)284)255-23-11-97(272)237-193(255)307)40-360-420(325,326)399-133-73(378-168(114(133)280)250-18-6-92(202)232-188(250)302)36-357-418(321,322)397-131-72(377-166(112(131)278)248-16-4-90(200)230-186(248)300)35-356-417(319,320)396-130-71(376-165(111(130)277)247-15-3-89(199)229-185(247)299)34-355-416(317,318)395-129-68(31-268)375-164(110(129)276)253-21-9-95(270)235-191(253)305/h3-26,29-30,52-63,66-88,101-102,110-147,164-182,268-269,276-294H,27-28,31-51H2,1-2H3,(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)(H,347,348)(H,349,350)(H,351,352)(H2,199,229,299)(H2,200,230,300)(H2,201,231,301)(H2,202,232,302)(H2,203,233,303)(H2,204,234,304)(H2,205,212,217)(H2,206,213,218)(H2,207,214,219)(H2,208,215,220)(H2,209,216,221)(H,235,270,305)(H,236,271,306)(H,237,272,307)(H,238,273,308)(H,239,274,309)(H,240,275,310)(H,245,295,311)(H,246,296,312)(H3,210,241,243,297)(H3,211,242,244,298)
InChIKey
YYXZOKDFKXCLDC-UHFFFAOYSA-N
Compound name
[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[2-[[[2-[[[2-[[[2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[2-[[[2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-4-hydroxy-3-[hydroxy-[[3-[hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

6547.8936 Da
Monoisotopic Mass

-60.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6548.9009 311.5
[M+Na]+ 6570.8828 311.5
[M-H]- 6546.8863 311.5
[M+NH4]+ 6565.9274 311.5
[M+K]+ 6586.8568 311.5
[M+H-H2O]+ 6530.8909 311.5
[M+HCOO]- 6592.8918 311.5
[M+CH3COO]- 6606.9075 311.5
[M+Na-2H]- 6568.8683 311.5
[M]+ 6547.8931 311.5
[M]- 6547.8941 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.