CID 16131566

5'-dtttggtttttctttgaggtt-3'

Structural Information

Molecular Formula
C199H255N59O133P20
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(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)O)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)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=C(C(=O)NC1=O)C)O
InChI
InChI=1S/C199H255N59O133P20/c1-76-36-240(187(279)226-163(76)260)130-16-89(259)109(353-130)49-334-393(295,296)375-92-19-133(242-38-78(3)165(262)228-189(242)281)356-112(92)52-345-406(321,322)387-104-31-145(254-71-210-151-158(254)216-181(202)221-176(151)273)371-127(104)67-352-411(331,332)391-108-35-149(258-75-214-155-162(258)220-185(206)225-180(155)277)370-126(108)66-350-408(325,326)386-103-30-144(253-70-209-150-156(201)207-69-208-157(150)253)367-123(103)63-347-409(327,328)389-106-33-147(256-73-212-153-160(256)218-183(204)223-178(153)275)368-124(106)64-348-404(317,318)384-102-29-143(252-48-88(13)175(272)238-199(252)291)365-121(102)61-344-402(313,314)382-99-26-140(249-45-85(10)172(269)235-196(249)288)360-116(99)56-339-397(303,304)377-94-21-135(244-40-80(5)167(264)230-191(244)283)357-113(94)53-336-394(297,298)373-90-17-131(239-15-14-129(200)215-186(239)278)354-111(90)51-335-396(301,302)376-93-20-134(243-39-79(4)166(263)229-190(243)282)359-115(93)55-338-399(307,308)379-96-23-137(246-42-82(7)169(266)232-193(246)285)361-117(96)57-340-400(309,310)380-97-24-138(247-43-83(8)170(267)233-194(247)286)362-118(97)58-341-401(311,312)381-98-25-139(248-44-84(9)171(268)234-195(248)287)363-119(98)59-342-403(315,316)383-100-27-141(250-46-86(11)173(270)236-197(250)289)366-122(100)62-346-407(323,324)388-105-32-146(255-72-211-152-159(255)217-182(203)222-177(152)274)372-128(105)68-351-410(329,330)390-107-34-148(257-74-213-154-161(257)219-184(205)224-179(154)276)369-125(107)65-349-405(319,320)385-101-28-142(251-47-87(12)174(271)237-198(251)290)364-120(101)60-343-398(305,306)378-95-22-136(245-41-81(6)168(265)231-192(245)284)358-114(95)54-337-395(299,300)374-91-18-132(355-110(91)50-333-392(292,293)294)241-37-77(2)164(261)227-188(241)280/h14-15,36-48,69-75,89-128,130-149,259H,16-35,49-68H2,1-13H3,(H,295,296)(H,297,298)(H,299,300)(H,301,302)(H,303,304)(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)(H2,200,215,278)(H2,201,207,208)(H,226,260,279)(H,227,261,280)(H,228,262,281)(H,229,263,282)(H,230,264,283)(H,231,265,284)(H,232,266,285)(H,233,267,286)(H,234,268,287)(H,235,269,288)(H,236,270,289)(H,237,271,290)(H,238,272,291)(H2,292,293,294)(H3,202,216,221,273)(H3,203,217,222,274)(H3,204,218,223,275)(H3,205,219,224,276)(H3,206,220,225,277)
InChIKey
XZBVKGDDATUIMC-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-[[3-[[3-[[3-[[3-[[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-[hydroxy-[[3-[hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

6217.9756 Da
Monoisotopic Mass

-37.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6218.9829 311.5
[M+Na]+ 6240.9648 311.5
[M-H]- 6216.9683 311.5
[M+NH4]+ 6236.0094 311.5
[M+K]+ 6256.9388 311.5
[M+H-H2O]+ 6200.9729 311.5
[M+HCOO]- 6262.9738 311.5
[M+CH3COO]- 6276.9895 311.5
[M+Na-2H]- 6238.9503 311.5
[M]+ 6217.9751 311.5
[M]- 6217.9761 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

literature stripe

Patent stripe

No patent data available for this compound.