CID 16134056

5'-r(uauggcaggaagaagcgga)-3'

Structural Information

Molecular Formula
C186H227N85O126P18
SMILES
C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OC3C(OC(C3O)N4C=NC5=C4N=C(NC5=O)N)COP(=O)(O)OC6C(OC(C6O)N7C=NC8=C(N=CN=C87)N)COP(=O)(O)OC9C(OC(C9O)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=NC2=C(N=CN=C21)N)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=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(=NC1=O)N)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C1N=C(NC2=O)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=NC2=C(N=CN=C21)N)COP(=O)(O)OC1C(OC(C1O)N1C=CC(=O)NC1=O)CO)OP(=O)(O)OCC1C(C(C(O1)N1C=NC2=C1N=C(NC2=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)O)O
InChI
InChI=1S/C186H227N85O126P18/c187-69-1-5-253(183(303)233-69)158-91(278)109(52(363-158)11-345-405(321,322)392-120-67(378-169(102(120)289)266-44-227-82-142(266)239-177(198)247-150(82)297)26-359-414(339,340)396-122-63(374-171(104(122)291)268-46-229-84-144(268)241-179(200)249-152(84)299)22-354-402(315,316)383-111-54(365-160(93(111)280)256-8-4-72(274)236-186(256)306)13-347-403(317,318)385-112-55(366-161(94(112)281)258-36-219-74-127(190)205-29-212-134(74)258)14-344-399(309,310)380-108-50(9-272)361-157(90(108)277)255-7-3-71(273)235-185(255)305)381-400(311,312)348-15-56-113(95(282)162(367-56)259-37-220-75-128(191)206-30-213-135(75)259)388-408(327,328)357-25-66-125(107(294)174(377-66)271-49-232-87-147(271)244-182(203)252-155(87)302)397-415(341,342)360-27-68-124(106(293)173(379-68)270-48-231-86-146(270)243-181(202)251-154(86)301)394-412(335,336)352-19-60-115(97(284)164(371-60)261-39-222-77-130(193)208-32-215-137(77)261)387-407(325,326)350-17-58-117(99(286)166(369-58)263-41-224-79-132(195)210-34-217-139(79)263)390-410(331,332)356-24-65-123(105(292)172(376-65)269-47-230-85-145(269)242-180(201)250-153(85)300)393-411(333,334)351-18-59-114(96(283)163(370-59)260-38-221-76-129(192)207-31-214-136(76)260)386-406(323,324)349-16-57-116(98(285)165(368-57)262-40-223-78-131(194)209-33-216-138(78)262)389-409(329,330)355-23-64-119(101(288)168(375-64)265-43-226-81-141(265)238-176(197)246-149(81)296)391-404(319,320)346-12-53-110(92(279)159(364-53)254-6-2-70(188)234-184(254)304)382-401(313,314)353-21-62-121(103(290)170(373-62)267-45-228-83-143(267)240-178(199)248-151(83)298)395-413(337,338)358-20-61-118(100(287)167(372-61)264-42-225-80-140(264)237-175(196)245-148(80)295)384-398(307,308)343-10-51-88(275)89(276)156(362-51)257-35-218-73-126(189)204-28-211-133(73)257/h1-8,28-68,88-125,156-174,272,275-294H,9-27H2,(H,307,308)(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)(H2,187,233,303)(H2,188,234,304)(H2,189,204,211)(H2,190,205,212)(H2,191,206,213)(H2,192,207,214)(H2,193,208,215)(H2,194,209,216)(H2,195,210,217)(H,235,273,305)(H,236,274,306)(H3,196,237,245,295)(H3,197,238,246,296)(H3,198,239,247,297)(H3,199,240,248,298)(H3,200,241,249,299)(H3,201,242,250,300)(H3,202,243,251,301)(H3,203,244,252,302)
InChIKey
NHQZKIPIAZDTEZ-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-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-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-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl [5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

6223.9243 Da
Monoisotopic Mass

-57.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6224.9316 311.5
[M+Na]+ 6246.9135 311.5
[M-H]- 6222.9170 311.5
[M+NH4]+ 6241.9581 311.5
[M+K]+ 6262.8875 311.5
[M+H-H2O]+ 6206.9216 311.5
[M+HCOO]- 6268.9225 311.5
[M+CH3COO]- 6282.9382 311.5
[M+Na-2H]- 6244.8990 311.5
[M]+ 6223.9238 311.5
[M]- 6223.9248 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.