CID 16130133

20 mers oligoribonucleotide, phosphodiester

Structural Information

Molecular Formula
C191H237N78O134P19
SMILES
C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OC3C(OC(C3O)N4C=NC5=C(N=CN=C54)N)CO)OP(=O)(O)OCC6C(C(C(O6)N7C=NC8=C(N=CN=C87)N)O)OP(=O)(O)OCC9C(C(C(O9)N1C=CC(=NC1=O)N)O)OP(=O)(O)OCC1C(C(C(O1)N1C=CC(=NC1=O)N)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=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=CC(=NC1=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=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=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=NC2=C1N=C(NC2=O)N)O)OP(=O)(O)OCC1C(C(C(O1)N1C=NC2=C1N=C(NC2=O)N)O)O)O
InChI
InChI=1S/C191H237N78O134P19/c192-78-1-10-250(183(299)235-78)161-101(278)120(60(367-161)21-347-405(310,311)385-119-58(19-270)365-170(100(119)277)259-47-224-87-138(197)208-39-216-146(87)259)389-411(322,323)356-30-69-129(110(287)171(376-69)260-48-225-88-139(198)209-40-217-147(88)260)396-415(330,331)353-25-64-123(104(281)164(371-64)253-13-4-81(195)238-186(253)302)387-407(314,315)348-22-61-121(102(279)162(368-61)251-11-2-79(193)236-184(251)300)386-406(312,313)349-23-63-124(105(282)165(370-63)254-14-5-82(196)239-187(254)303)390-412(324,325)357-31-70-132(113(290)174(377-70)263-51-228-91-142(201)212-43-220-150(91)263)399-418(336,337)358-32-71-130(111(288)172(378-71)261-49-226-89-140(199)210-41-218-148(89)261)397-416(332,333)354-28-67-126(107(284)167(374-67)256-16-7-84(272)241-189(256)305)392-410(320,321)352-27-65-125(106(283)166(372-65)255-15-6-83(271)240-188(255)304)391-409(318,319)350-24-62-122(103(280)163(369-62)252-12-3-80(194)237-185(252)301)388-408(316,317)351-26-66-127(108(285)168(373-66)257-17-8-85(273)242-190(257)306)393-414(328,329)364-38-77-137(118(295)179(384-77)269-57-234-97-156(269)246-182(207)249-159(97)298)403-422(344,345)362-36-75-135(116(293)177(382-75)266-54-231-94-145(204)215-46-223-153(94)266)402-421(342,343)361-35-74-134(115(292)176(381-74)265-53-230-93-144(203)214-45-222-152(93)265)401-420(340,341)360-34-73-133(114(291)175(380-73)264-52-229-92-143(202)213-44-221-151(92)264)400-419(338,339)359-33-72-131(112(289)173(379-72)262-50-227-90-141(200)211-42-219-149(90)262)398-417(334,335)355-29-68-128(109(286)169(375-68)258-18-9-86(274)243-191(258)307)394-413(326,327)363-37-76-136(117(294)178(383-76)268-56-233-96-155(268)245-181(206)248-158(96)297)395-404(308,309)346-20-59-98(275)99(276)160(366-59)267-55-232-95-154(267)244-180(205)247-157(95)296/h1-18,39-77,98-137,160-179,270,275-295H,19-38H2,(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)(H,344,345)(H2,192,235,299)(H2,193,236,300)(H2,194,237,301)(H2,195,238,302)(H2,196,239,303)(H2,197,208,216)(H2,198,209,217)(H2,199,210,218)(H2,200,211,219)(H2,201,212,220)(H2,202,213,221)(H2,203,214,222)(H2,204,215,223)(H,240,271,304)(H,241,272,305)(H,242,273,306)(H,243,274,307)(H3,205,244,247,296)(H3,206,245,248,297)(H3,207,246,249,298)
InChIKey
KAURXJGZLMVZDZ-UHFFFAOYSA-N
Compound name
[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[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-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-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]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-5-(6-aminopurin-9-yl)-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-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-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]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-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-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]methyl [5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

6354.9146 Da
Monoisotopic Mass

-58.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6355.9219 311.5
[M+Na]+ 6377.9038 311.5
[M-H]- 6353.9073 311.5
[M+NH4]+ 6372.9484 311.5
[M+K]+ 6393.8778 311.5
[M+H-H2O]+ 6337.9119 311.5
[M+HCOO]- 6399.9128 311.5
[M+CH3COO]- 6413.9285 311.5
[M+Na-2H]- 6375.8893 311.5
[M]+ 6354.9141 311.5
[M]- 6354.9151 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.