CID 16204625

5'-ctttccccgagtaagcacaa-3'

Structural Information

Molecular Formula
C193H246N74O99P20S20
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)OC3CC(OC3COP(=S)(O)O)N4C=CC(=NC4=O)N)OP(=S)(O)OCC5C(CC(O5)N6C=C(C(=O)NC6=O)C)OP(=S)(O)OCC7C(CC(O7)N8C=C(C(=O)NC8=O)C)OP(=S)(O)OCC9C(CC(O9)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)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)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)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=C(N=CN=C21)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)O)S
InChI
InChI=1S/C193H246N74O99P20S20/c1-78-39-255(190(283)244-173(78)269)137-27-90(111(337-137)52-317-378(299,398)357-92-29-139(257-41-80(3)175(271)246-192(257)285)338-112(92)53-318-377(298,397)356-91-28-138(256-40-79(2)174(270)245-191(256)284)336-110(91)51-316-369(290,389)348-83-20-130(248-12-5-122(194)231-183(248)276)329-103(83)44-308-367(287,288)387)355-376(297,396)313-48-107-86(23-133(333-107)251-15-8-125(197)234-186(251)279)351-372(293,392)311-46-105-84(21-131(331-105)249-13-6-123(195)232-184(249)277)349-370(291,390)310-45-104-85(22-132(330-104)250-14-7-124(196)233-185(250)278)350-371(292,391)312-47-106-87(24-134(332-106)252-16-9-126(198)235-187(252)280)354-375(296,395)325-60-119-101(38-148(345-119)267-77-230-157-172(267)240-182(209)243-179(157)275)366-386(307,406)324-59-118-98(35-145(344-118)264-74-227-154-163(206)215-68-221-169(154)264)363-385(306,405)327-62-121-100(37-147(347-121)266-76-229-156-171(266)239-181(208)242-178(156)274)365-382(303,402)319-54-113-93(30-140(339-113)258-42-81(4)176(272)247-193(258)286)358-379(300,399)322-57-116-96(33-143(342-116)262-72-225-152-161(204)213-66-219-167(152)262)361-383(304,403)323-58-117-97(34-144(343-117)263-73-226-153-162(205)214-67-220-168(153)263)362-384(305,404)326-61-120-99(36-146(346-120)265-75-228-155-170(265)238-180(207)241-177(155)273)364-381(302,401)315-50-109-89(26-136(335-109)254-18-11-128(200)237-189(254)282)353-374(295,394)321-56-115-95(32-142(341-115)261-71-224-151-160(203)212-65-218-166(151)261)360-380(301,400)314-49-108-88(25-135(334-108)253-17-10-127(199)236-188(253)281)352-373(294,393)320-55-114-94(31-141(340-114)260-70-223-150-159(202)211-64-217-165(150)260)359-368(289,388)309-43-102-82(268)19-129(328-102)259-69-222-149-158(201)210-63-216-164(149)259/h5-18,39-42,63-77,82-121,129-148,268H,19-38,43-62H2,1-4H3,(H,289,388)(H,290,389)(H,291,390)(H,292,391)(H,293,392)(H,294,393)(H,295,394)(H,296,395)(H,297,396)(H,298,397)(H,299,398)(H,300,399)(H,301,400)(H,302,401)(H,303,402)(H,304,403)(H,305,404)(H,306,405)(H,307,406)(H2,194,231,276)(H2,195,232,277)(H2,196,233,278)(H2,197,234,279)(H2,198,235,280)(H2,199,236,281)(H2,200,237,282)(H2,201,210,216)(H2,202,211,217)(H2,203,212,218)(H2,204,213,219)(H2,205,214,220)(H2,206,215,221)(H,244,269,283)(H,245,270,284)(H,246,271,285)(H,247,272,286)(H2,287,288,387)(H3,207,238,241,273)(H3,208,239,242,274)(H3,209,240,243,275)
InChIKey
VSRLUBWSXGRJGH-UHFFFAOYSA-N
Compound name
1-[4-[[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-[[3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

6442.5654 Da
Monoisotopic Mass

-6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6443.5727 311.5
[M+Na]+ 6465.5546 311.5
[M-H]- 6441.5581 311.5
[M+NH4]+ 6460.5992 311.5
[M+K]+ 6481.5286 311.5
[M+H-H2O]+ 6425.5627 311.5
[M+HCOO]- 6487.5636 311.5
[M+CH3COO]- 6501.5793 311.5
[M+Na-2H]- 6463.5401 311.5
[M]+ 6442.5649 311.5
[M]- 6442.5659 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.