CID 16133903

5'-gcgtactcaccagtcgccgc-3'

Structural Information

Molecular Formula
C191H244N73O99P19S19
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)OC3CC(OC3COP(=S)(O)OC4CC(OC4COP(=S)(O)OC5CC(OC5COP(=S)(O)OC6CC(OC6COP(=S)(O)OC7CC(OC7COP(=S)(O)OC8CC(OC8CO)N9C=NC1=C9N=C(NC1=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)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=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=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=CC(=NC1=O)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=CC(=NC1=O)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)O
InChI
InChI=1S/C191H244N73O99P19S19/c1-76-42-254(189(284)242-167(76)267)137-32-89(109(335-137)55-315-368(291,387)348-84-27-132(249-17-8-123(196)227-184(249)279)333-107(84)53-313-378(301,397)359-93-36-141(258-69-216-149-157(202)210-66-213-160(149)258)340-114(93)60-320-376(299,395)356-91-34-139(256-44-78(3)169(269)244-191(256)286)337-111(91)57-317-380(303,399)362-97-40-146(263-74-221-154-165(263)235-178(207)240-173(154)273)343-117(97)63-322-372(295,391)349-81-24-129(246-14-5-120(193)224-181(246)276)327-101(81)47-307-365(288,384)345-80-23-143(325-99(80)45-265)260-71-218-151-162(260)232-175(204)237-170(151)270)354-374(297,393)310-50-104-87(30-135(330-104)252-20-11-126(199)230-187(252)282)351-370(293,389)318-58-112-92(35-140(338-112)257-68-215-148-156(201)209-65-212-159(148)257)358-377(300,396)312-52-106-82(25-130(332-106)247-15-6-121(194)225-182(247)277)346-366(289,385)308-48-102-85(28-133(328-102)250-18-9-124(197)228-185(250)280)350-369(292,388)319-59-113-94(37-142(339-113)259-70-217-150-158(203)211-67-214-161(150)259)360-382(305,401)324-64-118-98(41-147(344-118)264-75-222-155-166(264)236-179(208)241-174(155)274)363-381(304,400)316-56-110-90(33-138(336-110)255-43-77(2)168(268)243-190(255)285)355-375(298,394)311-51-105-88(31-136(331-105)253-21-12-127(200)231-188(253)283)353-373(296,392)323-62-116-96(39-145(342-116)262-73-220-153-164(262)234-177(206)239-172(153)272)361-379(302,398)314-54-108-83(26-131(334-108)248-16-7-122(195)226-183(248)278)347-367(290,386)309-49-103-86(29-134(329-103)251-19-10-125(198)229-186(251)281)352-371(294,390)321-61-115-95(38-144(341-115)261-72-219-152-163(261)233-176(205)238-171(152)271)357-364(287,383)306-46-100-79(266)22-128(326-100)245-13-4-119(192)223-180(245)275/h4-21,42-44,65-75,79-118,128-147,265-266H,22-41,45-64H2,1-3H3,(H,287,383)(H,288,384)(H,289,385)(H,290,386)(H,291,387)(H,292,388)(H,293,389)(H,294,390)(H,295,391)(H,296,392)(H,297,393)(H,298,394)(H,299,395)(H,300,396)(H,301,397)(H,302,398)(H,303,399)(H,304,400)(H,305,401)(H2,192,223,275)(H2,193,224,276)(H2,194,225,277)(H2,195,226,278)(H2,196,227,279)(H2,197,228,280)(H2,198,229,281)(H2,199,230,282)(H2,200,231,283)(H2,201,209,212)(H2,202,210,213)(H2,203,211,214)(H,242,267,284)(H,243,268,285)(H,244,269,286)(H3,204,232,237,270)(H3,205,233,238,271)(H3,206,234,239,272)(H3,207,235,240,273)(H3,208,236,241,274)
InChIKey
QLXZOYOMGIGMAB-UHFFFAOYSA-N
Compound name
1-[4-[[3-[[3-[[3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-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]oxyoxolan-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]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-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-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[2-[[[2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)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]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

6339.601 Da
Monoisotopic Mass

-9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6340.6083 311.5
[M+Na]+ 6362.5902 311.5
[M-H]- 6338.5937 311.5
[M+NH4]+ 6357.6348 311.5
[M+K]+ 6378.5642 311.5
[M+H-H2O]+ 6322.5983 311.5
[M+HCOO]- 6384.5992 311.5
[M+CH3COO]- 6398.6149 311.5
[M+Na-2H]- 6360.5757 311.5
[M]+ 6339.6005 311.5
[M]- 6339.6015 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.