CID 16131560

5'-dctttgaggtttaggattcgtgctcatg-3'

Structural Information

Molecular Formula
C266H336N94O167P26
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3CO)N4C=CC(=NC4=O)N)OP(=O)(O)OCC5C(CC(O5)N6C=C(C(=O)NC6=O)C)OP(=O)(O)OCC7C(CC(O7)N8C=C(C(=O)NC8=O)C)OP(=O)(O)OCC9C(CC(O9)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C266H336N94O167P26/c1-101-47-338(256(386)323-225(101)363)175-25-117(506-528(397,398)449-59-140-112(362)20-170(476-140)353-93-295-201-217(353)307-244(275)315-236(201)374)145(481-175)64-460-544(429,430)517-128-36-186(349-89-291-197-209(271)283-85-287-213(197)349)491-155(128)74-464-531(403,404)504-115-23-173(336-18-14-168(269)305-254(336)384)477-141(115)60-451-533(407,408)507-119-27-177(340-49-103(3)227(365)325-258(340)388)482-146(119)65-454-530(401,402)503-114-22-172(335-17-13-167(268)304-253(335)383)479-143(114)62-453-543(427,428)521-132-40-190(354-94-296-202-218(354)308-245(276)316-237(202)375)496-160(132)79-469-542(425,426)516-127-35-185(348-57-111(11)235(373)333-266(348)396)490-154(127)73-463-546(433,434)522-133-41-191(355-95-297-203-219(355)309-246(277)317-238(203)376)495-159(133)78-468-532(405,406)505-116-24-174(337-19-15-169(270)306-255(337)385)478-142(116)61-452-534(409,410)508-120-28-178(341-50-104(4)228(366)326-259(341)389)483-147(120)66-456-538(417,418)512-123-31-181(344-53-107(7)231(369)329-262(344)392)488-152(123)71-461-545(431,432)518-129-37-187(350-90-292-198-210(272)284-86-288-214(198)350)493-157(129)76-466-551(443,444)525-136-44-194(358-98-300-206-222(358)312-249(280)320-241(206)379)501-165(136)84-474-553(447,448)527-138-46-196(360-100-302-208-224(360)314-251(282)322-243(208)381)498-162(138)81-471-548(437,438)519-130-38-188(351-91-293-199-211(273)285-87-289-215(199)351)492-156(130)75-465-540(421,422)514-125-33-183(346-55-109(9)233(371)331-264(346)394)486-150(125)69-458-536(413,414)511-122-30-180(343-52-106(6)230(368)328-261(343)391)485-149(122)68-457-539(419,420)513-124-32-182(345-54-108(8)232(370)330-263(345)393)489-153(124)72-462-547(435,436)523-134-42-192(356-96-298-204-220(356)310-247(278)318-239(204)377)500-164(134)83-473-552(445,446)526-137-45-195(359-99-301-207-223(359)313-250(281)321-242(207)380)499-163(137)82-472-549(439,440)520-131-39-189(352-92-294-200-212(274)286-88-290-216(200)352)494-158(131)77-467-550(441,442)524-135-43-193(357-97-299-205-221(357)311-248(279)319-240(205)378)497-161(135)80-470-541(423,424)515-126-34-184(347-56-110(10)234(372)332-265(347)395)487-151(126)70-459-537(415,416)510-121-29-179(342-51-105(5)229(367)327-260(342)390)484-148(121)67-455-535(411,412)509-118-26-176(339-48-102(2)226(364)324-257(339)387)480-144(118)63-450-529(399,400)502-113-21-171(475-139(113)58-361)334-16-12-166(267)303-252(334)382/h12-19,47-57,85-100,112-165,170-196,361-362H,20-46,58-84H2,1-11H3,(H,397,398)(H,399,400)(H,401,402)(H,403,404)(H,405,406)(H,407,408)(H,409,410)(H,411,412)(H,413,414)(H,415,416)(H,417,418)(H,419,420)(H,421,422)(H,423,424)(H,425,426)(H,427,428)(H,429,430)(H,431,432)(H,433,434)(H,435,436)(H,437,438)(H,439,440)(H,441,442)(H,443,444)(H,445,446)(H,447,448)(H2,267,303,382)(H2,268,304,383)(H2,269,305,384)(H2,270,306,385)(H2,271,283,287)(H2,272,284,288)(H2,273,285,289)(H2,274,286,290)(H,323,363,386)(H,324,364,387)(H,325,365,388)(H,326,366,389)(H,327,367,390)(H,328,368,391)(H,329,369,392)(H,330,370,393)(H,331,371,394)(H,332,372,395)(H,333,373,396)(H3,275,307,315,374)(H3,276,308,316,375)(H3,277,309,317,376)(H3,278,310,318,377)(H3,279,311,319,378)(H3,280,312,320,379)(H3,281,313,321,380)(H3,282,314,322,381)
InChIKey
RYIDHPHLYMIQTO-UHFFFAOYSA-N
Compound name
[3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-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-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

8323.387 Da
Monoisotopic Mass

-52.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 8324.3943 311.5
[M+Na]+ 8346.3762 311.5
[M-H]- 8322.3797 311.5
[M+NH4]+ 8341.4208 311.5
[M+K]+ 8362.3502 311.5
[M+H-H2O]+ 8306.3843 311.5
[M+HCOO]- 8368.3852 311.5
[M+CH3COO]- 8382.4009 311.5
[M+Na-2H]- 8344.3617 311.5
[M]+ 8323.3865 311.5
[M]- 8323.3875 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.