CID 16130135

5'-cca uuu uca gaa uug ggu gu-3-

Structural Information

Molecular Formula
C189H233N70O142P19
SMILES
C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=NC4=O)N)O)OP(=O)(O)OCC5C(C(C(O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(O)OCC8C(C(C(O8)N9C=CC(=O)NC9=O)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)OP(=O)(O)OCC1C(C(C(O1)N1C=CC(=O)NC1=O)O)OP(=O)(O)OCC1C(C(C(O1)N1C=CC(=NC1=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=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=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)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=C1N=C(NC2=O)N)O)OP(=O)(O)OCC1C(C(C(O1)N1C=CC(=O)NC1=O)O)OP(=O)(O)OCC1C(C(C(O1)N1C=NC2=C1N=C(NC2=O)N)O)OP(=O)(O)OCC1C(C(C(O1)N1C=CC(=O)NC1=O)O)O)O
InChI
InChI=1S/C189H233N70O142P19/c190-76-1-12-240(179(295)219-76)155-98(271)117(56(23-260)363-155)383-403(308,309)345-25-58-118(99(272)156(365-58)241-13-2-77(191)220-180(241)296)384-409(320,321)354-34-67-127(108(281)165(374-67)251-47-210-87-136(193)202-43-206-140(87)251)394-413(328,329)351-31-64-123(104(277)161(371-64)247-19-8-83(265)226-186(247)302)389-407(316,317)349-29-62-122(103(276)160(369-62)246-18-7-82(264)225-185(246)301)388-406(314,315)348-28-61-121(102(275)159(368-61)245-17-6-81(263)224-184(245)300)387-405(312,313)347-27-60-120(101(274)158(367-60)244-16-5-80(262)223-183(244)299)386-404(310,311)346-26-59-119(100(273)157(366-59)242-14-3-78(192)221-181(242)297)385-410(322,323)355-35-68-129(110(283)167(375-68)253-49-212-89-138(195)204-45-208-142(89)253)397-417(336,337)360-40-73-134(115(288)172(380-73)258-54-217-94-147(258)233-177(200)238-152(94)293)399-418(338,339)357-37-70-130(111(284)168(377-70)254-50-213-90-139(196)205-46-209-143(90)254)396-416(334,335)356-36-69-128(109(282)166(376-69)252-48-211-88-137(194)203-44-207-141(88)252)395-414(330,331)352-32-65-124(105(278)162(372-65)248-20-9-84(266)227-187(248)303)390-408(318,319)350-30-63-125(106(279)163(370-63)249-21-10-85(267)228-188(249)304)391-412(326,327)359-39-72-133(114(287)171(379-72)257-53-216-93-146(257)232-176(199)237-151(93)292)400-419(340,341)362-42-75-135(116(289)173(382-75)259-55-218-95-148(259)234-178(201)239-153(95)294)401-420(342,343)361-41-74-132(113(286)170(381-74)256-52-215-92-145(256)231-175(198)236-150(92)291)398-415(332,333)353-33-66-126(107(280)164(373-66)250-22-11-86(268)229-189(250)305)392-411(324,325)358-38-71-131(112(285)169(378-71)255-51-214-91-144(255)230-174(197)235-149(91)290)393-402(306,307)344-24-57-96(269)97(270)154(364-57)243-15-4-79(261)222-182(243)298/h1-22,43-75,96-135,154-173,260,269-289H,23-42H2,(H,306,307)(H,308,309)(H,310,311)(H,312,313)(H,314,315)(H,316,317)(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)(H2,190,219,295)(H2,191,220,296)(H2,192,221,297)(H2,193,202,206)(H2,194,203,207)(H2,195,204,208)(H2,196,205,209)(H,222,261,298)(H,223,262,299)(H,224,263,300)(H,225,264,301)(H,226,265,302)(H,227,266,303)(H,228,267,304)(H,229,268,305)(H3,197,230,235,290)(H3,198,231,236,291)(H3,199,232,237,292)(H3,200,233,238,293)(H3,201,234,239,294)
InChIKey
PXTSOIBCZQCVIL-UHFFFAOYSA-N
Compound name
[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-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-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[2-[[[2-[[[2-[[[2-[[[2-[[[5-(4-amino-2-oxopyrimidin-1-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-(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]-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]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-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-(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]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

6342.818 Da
Monoisotopic Mass

-60.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6343.8253 311.5
[M+Na]+ 6365.8072 311.5
[M-H]- 6341.8107 311.5
[M+NH4]+ 6360.8518 311.5
[M+K]+ 6381.7812 311.5
[M+H-H2O]+ 6325.8153 311.5
[M+HCOO]- 6387.8162 311.5
[M+CH3COO]- 6401.8319 311.5
[M+Na-2H]- 6363.7927 311.5
[M]+ 6342.8175 311.5
[M]- 6342.8185 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.