CID 16131563

5'-dgatgtttagtcttgtttgtagtttgtt-3'

Structural Information

Molecular Formula
C269H342N85O176P27
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=O)(O)OC8CC(OC8COP(=O)(O)OC9CC(OC9COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(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)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/C269H342N85O176P27/c1-102-46-329(254(380)312-223(102)356)173-19-118(355)145(478-173)62-452-532(399,400)506-120-21-175(330-47-103(2)224(357)313-255(330)381)480-148(120)65-463-550(435,436)525-139-40-194(349-96-291-204-217(349)299-247(275)306-240(204)373)499-166(139)83-472-544(423,424)518-131-32-186(341-58-114(13)235(368)324-266(341)392)487-155(131)72-460-537(409,410)511-125-26-180(335-52-108(7)229(362)318-260(335)386)484-152(125)69-457-541(417,418)514-128-29-183(338-55-111(10)232(365)321-263(338)389)493-161(128)78-467-555(445,446)530-144-45-199(354-101-296-209-222(354)304-252(280)311-245(209)378)504-171(144)88-477-557(449,450)524-138-38-192(347-94-289-202-212(273)283-91-286-215(202)347)497-164(138)81-470-543(421,422)516-133-34-188(343-60-116(15)237(370)326-268(343)394)494-162(133)79-468-553(441,442)528-142-43-197(352-99-294-207-220(352)302-250(278)309-243(207)376)501-168(142)85-474-546(427,428)519-132-33-187(342-59-115(14)236(369)325-267(342)393)488-156(132)73-461-538(411,412)510-124-25-179(334-51-107(6)228(361)317-259(334)385)483-151(124)68-456-540(415,416)513-126-27-181(336-53-109(8)230(363)319-261(336)387)491-159(126)76-465-551(437,438)526-140-41-195(350-97-292-205-218(350)300-248(276)307-241(205)374)500-167(140)84-473-545(425,426)517-130-31-185(340-57-113(12)234(367)323-265(340)391)486-154(130)71-459-535(405,406)508-122-23-177(332-49-105(4)226(359)315-257(332)383)481-149(122)66-454-533(401,402)505-119-20-174(328-18-17-172(270)297-253(328)379)479-147(119)64-453-534(403,404)507-121-22-176(331-48-104(3)225(358)314-256(331)382)490-158(121)75-464-554(443,444)529-143-44-198(353-100-295-208-221(353)303-251(279)310-244(208)377)503-170(143)87-476-556(447,448)523-137-37-191(346-93-288-201-211(272)282-90-285-214(201)346)496-163(137)80-469-542(419,420)515-129-30-184(339-56-112(11)233(366)322-264(339)390)485-153(129)70-458-536(407,408)509-123-24-178(333-50-106(5)227(360)316-258(333)384)482-150(123)67-455-539(413,414)512-127-28-182(337-54-110(9)231(364)320-262(337)388)492-160(127)77-466-552(439,440)527-141-42-196(351-98-293-206-219(351)301-249(277)308-242(206)375)502-169(141)86-475-547(429,430)520-134-35-189(344-61-117(16)238(371)327-269(344)395)489-157(134)74-462-549(433,434)522-136-36-190(345-92-287-200-210(271)281-89-284-213(200)345)498-165(136)82-471-548(431,432)521-135-39-193(495-146(135)63-451-531(396,397)398)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,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)(H,449,450)(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)(H2,396,397,398)(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
GZECILAFNSNJOK-UHFFFAOYSA-N
Compound name
[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-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [3-[hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

8414.334 Da
Monoisotopic Mass

-50.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 8415.3413 311.5
[M+Na]+ 8437.3232 311.5
[M-H]- 8413.3267 311.5
[M+NH4]+ 8432.3678 311.5
[M+K]+ 8453.2972 311.5
[M+H-H2O]+ 8397.3313 311.5
[M+HCOO]- 8459.3322 311.5
[M+CH3COO]- 8473.3479 311.5
[M+Na-2H]- 8435.3087 311.5
[M]+ 8414.3335 311.5
[M]- 8414.3345 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.