CID 16186152

45-mer oligonucleotide 5'-d[g-sp(gggtgggtgggtgggtgg)]-3'

Structural Information

Molecular Formula
C180H221N78O93P17S17
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(OC8COP(=S)(O)OC9CC(OC9COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=O)(OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1CO)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=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)S)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)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=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C180H221N78O93P17S17/c1-59-23-241(177(279)237-145(59)261)100-7-65(336-354(285,371)306-34-88-69(11-105(324-88)247-47-197-119-133(247)211-165(183)225-151(119)267)340-352(283,369)300-28-82-63(260)5-99(318-82)245-45-195-117-131(245)209-163(181)223-149(117)265)83(319-100)29-302-358(289,375)342-72-14-108(250-50-200-122-136(250)214-168(186)228-154(122)270)329-93(72)39-311-366(297,383)349-78-20-114(256-56-206-128-142(256)220-174(192)234-160(128)276)332-96(78)42-314-363(294,380)347-76-18-112(254-54-204-126-140(254)218-172(190)232-158(126)274)326-90(76)36-308-356(287,373)338-67-9-102(243-25-61(3)147(263)239-179(243)281)321-85(67)31-304-360(291,377)344-74-16-110(252-52-202-124-138(252)216-170(188)230-156(124)272)331-95(74)41-313-368(299,385)351-80-22-116(258-58-208-130-144(258)222-176(194)236-162(130)278)334-98(80)44-316-365(296,382)348-77-19-113(255-55-205-127-141(255)219-173(191)233-159(127)275)327-91(77)37-309-357(288,374)339-68-10-103(244-26-62(4)148(264)240-180(244)282)322-86(68)32-305-361(292,378)343-73-15-109(251-51-201-123-137(251)215-169(187)229-155(123)271)330-94(73)40-312-367(298,384)350-79-21-115(257-57-207-129-143(257)221-175(193)235-161(129)277)333-97(79)43-315-364(295,381)346-75-17-111(253-53-203-125-139(253)217-171(189)231-157(125)273)325-89(75)35-307-355(286,372)337-66-8-101(242-24-60(2)146(262)238-178(242)280)320-84(66)30-303-359(290,376)341-71-13-107(249-49-199-121-135(249)213-167(185)227-153(121)269)328-92(71)38-310-362(293,379)345-70-12-106(248-48-198-120-134(248)212-166(184)226-152(120)268)323-87(70)33-301-353(284,370)335-64-6-104(317-81(64)27-259)246-46-196-118-132(246)210-164(182)224-150(118)266/h23-26,45-58,63-116,259-260H,5-22,27-44H2,1-4H3,(H,283,369)(H,284,370)(H,285,371)(H,286,372)(H,287,373)(H,288,374)(H,289,375)(H,290,376)(H,291,377)(H,292,378)(H,293,379)(H,294,380)(H,295,381)(H,296,382)(H,297,383)(H,298,384)(H,299,385)(H,237,261,279)(H,238,262,280)(H,239,263,281)(H,240,264,282)(H3,181,209,223,265)(H3,182,210,224,266)(H3,183,211,225,267)(H3,184,212,226,268)(H3,185,213,227,269)(H3,186,214,228,270)(H3,187,215,229,271)(H3,188,216,230,272)(H3,189,217,231,273)(H3,190,218,232,274)(H3,191,219,233,275)(H3,192,220,234,276)(H3,193,221,235,277)(H3,194,222,236,278)
InChIKey
WUPWYADDGUJCTD-UHFFFAOYSA-N
Compound name
1-[5-[[[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-[[[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-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]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]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]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]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

6032.575 Da
Monoisotopic Mass

-11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6033.5823 311.5
[M+Na]+ 6055.5642 311.5
[M-H]- 6031.5677 311.5
[M+NH4]+ 6050.6088 311.5
[M+K]+ 6071.5382 311.5
[M+H-H2O]+ 6015.5723 311.5
[M+HCOO]- 6077.5732 311.5
[M+CH3COO]- 6091.5889 311.5
[M+Na-2H]- 6053.5497 311.5
[M]+ 6032.5745 311.5
[M]- 6032.5755 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.