CID 16204627

5'-agccgcgtaccgtcggctacg-3'

Structural Information

Molecular Formula
C202H257N80O106P21S21
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)OC3CC(OC3COP(=O)(OC4CC(OC4COP(=S)(O)OC5CC(OC5COP(=S)(O)OC6CC(OC6COP(=S)(O)OC7CC(OC7COP(=S)(O)OC8CC(OC8COP(=S)(O)OC9CC(OC9COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)O)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)S)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C202H257N80O106P21S21/c1-78-41-270(200(302)259-175(78)284)140-29-90(377-398(315,419)331-49-107-88(27-138(352-107)268-18-10-129(209)243-198(268)300)375-396(313,417)345-62-120-101(40-151(366-120)282-77-236-161-174(282)251-191(220)258-184(161)293)388-409(326,430)347-64-122-98(37-148(368-122)279-74-233-158-171(279)248-188(217)255-181(158)290)385-406(323,427)335-52-110-85(24-135(355-110)265-15-7-126(206)240-195(265)297)372-393(310,414)337-54-112-91(30-141(357-112)271-42-79(2)176(285)260-201(271)303)378-399(316,420)340-57-115-94(33-144(361-115)274-69-228-153-163(212)222-66-225-166(153)274)381-402(319,423)332-46-104-82(21-132(349-104)262-12-4-123(203)237-192(262)294)369-390(307,411)328-44-102-81(283)20-131(348-102)276-71-230-155-168(276)245-185(214)252-178(155)287)113(358-140)55-338-407(324,428)386-99-38-149(280-75-234-159-172(280)249-189(218)256-182(159)291)364-118(99)60-343-395(312,416)374-87-26-137(267-17-9-128(208)242-197(267)299)350-105(87)47-329-391(308,412)370-83-22-133(263-13-5-124(204)238-193(263)295)353-108(83)50-333-403(320,424)382-95-34-145(275-70-229-154-164(213)223-67-226-167(154)275)362-116(95)58-341-400(317,421)379-92-31-142(272-43-80(3)177(286)261-202(272)304)359-114(92)56-339-408(325,429)387-100-39-150(281-76-235-160-173(281)250-190(219)257-183(160)292)365-119(100)61-344-397(314,418)376-89-28-139(269-19-11-130(210)244-199(269)301)356-111(89)53-336-404(321,425)383-96-35-146(277-72-231-156-169(277)246-186(215)253-179(156)288)363-117(96)59-342-394(311,415)373-86-25-136(266-16-8-127(207)241-196(266)298)351-106(86)48-330-392(309,413)371-84-23-134(264-14-6-125(205)239-194(264)296)354-109(84)51-334-405(322,426)384-97-36-147(278-73-232-157-170(278)247-187(216)254-180(157)289)367-121(97)63-346-401(318,422)380-93-32-143(360-103(93)45-327-389(305,306)410)273-68-227-152-162(211)221-65-224-165(152)273/h4-19,41-43,65-77,81-122,131-151,283H,20-40,44-64H2,1-3H3,(H,307,411)(H,308,412)(H,309,413)(H,310,414)(H,311,415)(H,312,416)(H,313,417)(H,314,418)(H,315,419)(H,316,420)(H,317,421)(H,318,422)(H,319,423)(H,320,424)(H,321,425)(H,322,426)(H,323,427)(H,324,428)(H,325,429)(H,326,430)(H2,203,237,294)(H2,204,238,295)(H2,205,239,296)(H2,206,240,297)(H2,207,241,298)(H2,208,242,299)(H2,209,243,300)(H2,210,244,301)(H2,211,221,224)(H2,212,222,225)(H2,213,223,226)(H,259,284,302)(H,260,285,303)(H,261,286,304)(H2,305,306,410)(H3,214,245,252,287)(H3,215,246,253,288)(H3,216,247,254,289)(H3,217,248,255,290)(H3,218,249,256,291)(H3,219,250,257,292)(H3,220,251,258,293)
InChIKey
POVJNRLNVQUZBO-UHFFFAOYSA-N
Compound name
1-[5-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[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-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

6820.5806 Da
Monoisotopic Mass

-10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6821.5879 311.5
[M+Na]+ 6843.5698 311.5
[M-H]- 6819.5733 311.5
[M+NH4]+ 6838.6144 311.5
[M+K]+ 6859.5438 311.5
[M+H-H2O]+ 6803.5779 311.5
[M+HCOO]- 6865.5788 311.5
[M+CH3COO]- 6879.5945 311.5
[M+Na-2H]- 6841.5553 311.5
[M]+ 6820.5801 311.5
[M]- 6820.5811 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.