CID 16130137

5'cga uac gau acg aua cga uu-3' mismatched control oligoribonucleotide

Structural Information

Molecular Formula
C191H236N77O136P19
SMILES
C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=C(NC5=O)N)O)OP(=O)(O)OCC6C(C(C(O6)N7C=NC8=C(N=CN=C87)N)O)OP(=O)(O)OCC9C(C(C(O9)N1C=CC(=O)NC1=O)O)OP(=O)(O)OCC1C(C(C(O1)N1C=NC2=C(N=CN=C21)N)O)OP(=O)(O)OCC1C(C(C(O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)OCC1C(C(C(O1)N1C=NC2=C1N=C(NC2=O)N)O)OP(=O)(O)OCC1C(C(C(O1)N1C=NC2=C(N=CN=C21)N)O)OP(=O)(O)OCC1C(C(C(O1)N1C=CC(=O)NC1=O)O)OP(=O)(O)OCC1C(C(C(O1)N1C=NC2=C(N=CN=C21)N)O)OP(=O)(O)OCC1C(C(C(O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)OCC1C(C(C(O1)N1C=NC2=C1N=C(NC2=O)N)O)OP(=O)(O)OCC1C(C(C(O1)N1C=NC2=C(N=CN=C21)N)O)OP(=O)(O)OCC1C(C(C(O1)N1C=CC(=O)NC1=O)O)OP(=O)(O)OCC1C(C(C(O1)N1C=NC2=C(N=CN=C21)N)O)OP(=O)(O)OCC1C(C(C(O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)OCC1C(C(C(O1)N1C=NC2=C1N=C(NC2=O)N)O)OP(=O)(O)OCC1C(C(C(O1)N1C=NC2=C(N=CN=C21)N)O)OP(=O)(O)OCC1C(C(C(O1)N1C=CC(=O)NC1=O)O)OP(=O)(O)OCC1C(C(C(O1)N1C=CC(=O)NC1=O)O)O)O
InChI
InChI=1S/C191H236N77O136P19/c192-77-1-10-249(183(300)232-77)160-99(277)118(57(19-269)366-160)386-406(311,312)348-35-73-133(114(292)175(382-73)265-53-228-93-151(265)241-179(203)245-155(93)296)401-420(339,340)359-31-69-130(111(289)172(378-69)262-50-225-90-141(200)211-43-218-148(90)262)398-417(333,334)353-25-63-123(104(282)165(372-63)255-16-7-83(272)238-189(255)306)391-407(313,314)356-28-66-126(107(285)168(375-66)258-46-221-86-137(196)207-39-214-144(86)258)394-414(327,328)350-22-60-120(101(279)162(369-60)251-12-3-79(194)234-185(251)302)389-411(321,322)364-37-75-135(116(294)177(384-75)267-55-230-95-153(267)243-181(205)247-157(95)298)403-422(343,344)361-33-71-132(113(291)174(380-71)264-52-227-92-143(202)213-45-220-150(92)264)400-419(337,338)355-27-65-125(106(284)167(374-65)257-18-9-85(274)240-191(257)308)393-409(317,318)358-30-68-128(109(287)170(377-68)260-48-223-88-139(198)209-41-216-146(88)260)396-415(329,330)351-23-61-121(102(280)163(370-61)252-13-4-80(195)235-186(252)303)390-412(323,324)365-38-76-136(117(295)178(385-76)268-56-231-96-154(268)244-182(206)248-158(96)299)404-423(345,346)362-34-72-131(112(290)173(381-72)263-51-226-91-142(201)212-44-219-149(91)263)399-418(335,336)354-26-64-124(105(283)166(373-64)256-17-8-84(273)239-190(256)307)392-408(315,316)357-29-67-127(108(286)169(376-67)259-47-222-87-138(197)208-40-215-145(87)259)395-413(325,326)349-21-59-119(100(278)161(368-59)250-11-2-78(193)233-184(250)301)388-410(319,320)363-36-74-134(115(293)176(383-74)266-54-229-94-152(266)242-180(204)246-156(94)297)402-421(341,342)360-32-70-129(110(288)171(379-70)261-49-224-89-140(199)210-42-217-147(89)261)397-416(331,332)352-24-62-122(103(281)164(371-62)254-15-6-82(271)237-188(254)305)387-405(309,310)347-20-58-97(275)98(276)159(367-58)253-14-5-81(270)236-187(253)304/h1-18,39-76,97-136,159-178,269,275-295H,19-38H2,(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)(H2,192,232,300)(H2,193,233,301)(H2,194,234,302)(H2,195,235,303)(H2,196,207,214)(H2,197,208,215)(H2,198,209,216)(H2,199,210,217)(H2,200,211,218)(H2,201,212,219)(H2,202,213,220)(H,236,270,304)(H,237,271,305)(H,238,272,306)(H,239,273,307)(H,240,274,308)(H3,203,241,245,296)(H3,204,242,246,297)(H3,205,243,247,298)(H3,206,244,248,299)
InChIKey
UVDHOGGTDJOKKN-UHFFFAOYSA-N
Compound name
[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[2-[[[2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[2-[[[2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[2-[[[2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-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]-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]-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]-4-hydroxyoxolan-3-yl] [5-(6-aminopurin-9-yl)-3-[[5-(2,4-dioxopyrimidin-1-yl)-3-[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-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

6371.893 Da
Monoisotopic Mass

-59.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6372.9003 311.5
[M+Na]+ 6394.8822 311.5
[M-H]- 6370.8857 311.5
[M+NH4]+ 6389.9268 311.5
[M+K]+ 6410.8562 311.5
[M+H-H2O]+ 6354.8903 311.5
[M+HCOO]- 6416.8912 311.5
[M+CH3COO]- 6430.9069 311.5
[M+Na-2H]- 6392.8677 311.5
[M]+ 6371.8925 311.5
[M]- 6371.8935 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.