CID 16131569

5'-dccgggagggggggtcctgga-3'

Structural Information

Molecular Formula
C196H243N86O118P19
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=O)(O)OC8CC(OC8COP(=O)(O)OC9CC(OC9COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1CO)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)O
InChI
InChI=1S/C196H243N86O118P19/c1-69-31-267(195(303)261-165(69)285)120-16-76(386-406(315,316)346-37-95-74(14-118(366-95)265-9-5-113(199)235-193(265)301)383-403(309,310)345-36-94-75(15-119(365-94)266-10-6-114(200)236-194(266)302)384-404(311,312)347-38-96-77(17-121(367-96)268-32-70(2)166(286)262-196(268)304)387-407(317,318)351-43-101-82(22-126(372-101)274-60-224-140-156(274)240-182(206)252-170(140)290)393-411(325,326)353-41-99-79(19-123(370-99)271-57-221-137-153(271)237-179(203)249-167(137)287)388-401(305,306)343-34-92-71(284)11-115(363-92)269-55-219-135-149(201)215-53-217-151(135)269)97(368-120)39-348-408(319,320)390-80-20-124(272-58-222-138-154(272)238-180(204)250-168(138)288)374-103(80)45-354-413(329,330)395-85-25-129(277-63-227-143-159(277)243-185(209)255-173(143)293)378-107(85)49-358-416(335,336)398-88-28-132(280-66-230-146-162(280)246-188(212)258-176(146)296)380-109(88)51-360-418(339,340)400-90-30-134(282-68-232-148-164(282)248-190(214)260-178(148)298)381-110(90)52-361-419(341,342)399-89-29-133(281-67-231-147-163(281)247-189(213)259-177(147)297)379-108(89)50-359-417(337,338)397-87-27-131(279-65-229-145-161(279)245-187(211)257-175(145)295)377-106(87)48-357-414(331,332)394-84-24-128(276-62-226-142-158(276)242-184(208)254-172(142)292)373-102(84)44-352-409(321,322)389-78-18-122(270-56-220-136-150(202)216-54-218-152(136)270)369-98(78)40-349-410(323,324)391-83-23-127(275-61-225-141-157(275)241-183(207)253-171(141)291)375-104(83)46-355-415(333,334)396-86-26-130(278-64-228-144-160(278)244-186(210)256-174(144)294)376-105(86)47-356-412(327,328)392-81-21-125(273-59-223-139-155(273)239-181(205)251-169(139)289)371-100(81)42-350-405(313,314)385-73-13-117(264-8-4-112(198)234-192(264)300)364-93(73)35-344-402(307,308)382-72-12-116(362-91(72)33-283)263-7-3-111(197)233-191(263)299/h3-10,31-32,53-68,71-110,115-134,283-284H,11-30,33-52H2,1-2H3,(H,305,306)(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)(H2,197,233,299)(H2,198,234,300)(H2,199,235,301)(H2,200,236,302)(H2,201,215,217)(H2,202,216,218)(H,261,285,303)(H,262,286,304)(H3,203,237,249,287)(H3,204,238,250,288)(H3,205,239,251,289)(H3,206,240,252,290)(H3,207,241,253,291)(H3,208,242,254,292)(H3,209,243,255,293)(H3,210,244,256,294)(H3,211,245,257,295)(H3,212,246,258,296)(H3,213,247,259,297)(H3,214,248,260,298)
InChIKey
PQKSSXOLBCPRNU-UHFFFAOYSA-N
Compound name
[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-[[[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-[[[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-[[[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-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

6277.0674 Da
Monoisotopic Mass

-44.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6278.0747 311.5
[M+Na]+ 6300.0566 311.5
[M-H]- 6276.0601 311.5
[M+NH4]+ 6295.1012 311.5
[M+K]+ 6316.0306 311.5
[M+H-H2O]+ 6260.0647 311.5
[M+HCOO]- 6322.0656 311.5
[M+CH3COO]- 6336.0813 311.5
[M+Na-2H]- 6298.0421 311.5
[M]+ 6277.0669 311.5
[M]- 6277.0679 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.