CID 16131581

5'-dgatgtttagtcttgtttgtagtttgtt-3', phosphorothioate oligodeoxynucleotide

Structural Information

Molecular Formula
C269H342N85O149P27S27
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(=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)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=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=O)NC1=O)C)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=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)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=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=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)S)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=C(C(=O)NC1=O)C)O
InChI
InChI=1S/C269H342N85O149P27S27/c1-102-46-329(254(380)312-223(102)356)173-19-118(355)145(451-173)62-425-505(398,532)479-120-21-175(330-47-103(2)224(357)313-255(330)381)453-148(120)65-436-523(416,550)498-139-40-194(349-96-291-204-217(349)299-247(275)306-240(204)373)472-166(139)83-445-517(410,544)491-131-32-186(341-58-114(13)235(368)324-266(341)392)460-155(131)72-433-510(403,537)484-125-26-180(335-52-108(7)229(362)318-260(335)386)457-152(125)69-430-514(407,541)487-128-29-183(338-55-111(10)232(365)321-263(338)389)466-161(128)78-440-528(421,555)503-144-45-199(354-101-296-209-222(354)304-252(280)311-245(209)378)477-171(144)88-450-530(423,557)497-138-38-192(347-94-289-202-212(273)283-91-286-215(202)347)470-164(138)81-443-516(409,543)489-133-34-188(343-60-116(15)237(370)326-268(343)394)467-162(133)79-441-526(419,553)501-142-43-197(352-99-294-207-220(352)302-250(278)309-243(207)376)474-168(142)85-447-519(412,546)492-132-33-187(342-59-115(14)236(369)325-267(342)393)461-156(132)73-434-511(404,538)483-124-25-179(334-51-107(6)228(361)317-259(334)385)456-151(124)68-429-513(406,540)486-126-27-181(336-53-109(8)230(363)319-261(336)387)464-159(126)76-438-524(417,551)499-140-41-195(350-97-292-205-218(350)300-248(276)307-241(205)374)473-167(140)84-446-518(411,545)490-130-31-185(340-57-113(12)234(367)323-265(340)391)459-154(130)71-432-508(401,535)481-122-23-177(332-49-105(4)226(359)315-257(332)383)454-149(122)66-427-506(399,533)478-119-20-174(328-18-17-172(270)297-253(328)379)452-147(119)64-426-507(400,534)480-121-22-176(331-48-104(3)225(358)314-256(331)382)463-158(121)75-437-527(420,554)502-143-44-198(353-100-295-208-221(353)303-251(279)310-244(208)377)476-170(143)87-449-529(422,556)496-137-37-191(346-93-288-201-211(272)282-90-285-214(201)346)469-163(137)80-442-515(408,542)488-129-30-184(339-56-112(11)233(366)322-264(339)390)458-153(129)70-431-509(402,536)482-123-24-178(333-50-106(5)227(360)316-258(333)384)455-150(123)67-428-512(405,539)485-127-28-182(337-54-110(9)231(364)320-262(337)388)465-160(127)77-439-525(418,552)500-141-42-196(351-98-293-206-219(351)301-249(277)308-242(206)375)475-169(141)86-448-520(413,547)493-134-35-189(344-61-117(16)238(371)327-269(344)395)462-157(134)74-435-522(415,549)495-136-36-190(345-92-287-200-210(271)281-89-284-213(200)345)471-165(136)82-444-521(414,548)494-135-39-193(468-146(135)63-424-504(396,397)531)348-95-290-203-216(348)298-246(274)305-239(203)372/h17-18,46-61,89-101,118-171,173-199,355H,19-45,62-88H2,1-16H3,(H,398,532)(H,399,533)(H,400,534)(H,401,535)(H,402,536)(H,403,537)(H,404,538)(H,405,539)(H,406,540)(H,407,541)(H,408,542)(H,409,543)(H,410,544)(H,411,545)(H,412,546)(H,413,547)(H,414,548)(H,415,549)(H,416,550)(H,417,551)(H,418,552)(H,419,553)(H,420,554)(H,421,555)(H,422,556)(H,423,557)(H2,270,297,379)(H2,271,281,284)(H2,272,282,285)(H2,273,283,286)(H,312,356,380)(H,313,357,381)(H,314,358,382)(H,315,359,383)(H,316,360,384)(H,317,361,385)(H,318,362,386)(H,319,363,387)(H,320,364,388)(H,321,365,389)(H,322,366,390)(H,323,367,391)(H,324,368,392)(H,325,369,393)(H,326,370,394)(H,327,371,395)(H2,396,397,531)(H3,274,298,305,372)(H3,275,299,306,373)(H3,276,300,307,374)(H3,277,301,308,375)(H3,278,302,309,376)(H3,279,303,310,377)(H3,280,304,311,378)
InChIKey
QEVAIDQZAXPEDP-UHFFFAOYSA-N
Compound name
1-[5-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[2-[[[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-[[[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-[[[2-[[[2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)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]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)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]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]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)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]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)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]-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]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)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]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

8845.717 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 8846.7243 311.5
[M+Na]+ 8868.7062 311.5
[M-H]- 8844.7097 311.5
[M+NH4]+ 8863.7508 311.5
[M+K]+ 8884.6802 311.5
[M+H-H2O]+ 8828.7143 311.5
[M+HCOO]- 8890.7152 311.5
[M+CH3COO]- 8904.7309 311.5
[M+Na-2H]- 8866.6917 311.5
[M]+ 8845.7165 311.5
[M]- 8845.7175 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.