CID 16131562

5'-dtttggtttttctttgaggtttaggatt-3'

Structural Information

Molecular Formula
C269H341N85O173P26
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(OC1CO)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=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=C(C(=O)NC1=O)C)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=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)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=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=O)NC1=O)C)O
InChI
InChI=1S/C269H341N85O173P26/c1-102-46-329(254(381)312-223(102)357)173-19-118(356)146(476-173)63-449-528(397,398)504-121-22-176(331-48-104(3)225(359)314-256(331)383)479-149(121)66-462-544(429,430)518-135-36-190(345-92-287-200-210(271)281-89-284-213(200)345)493-163(135)80-466-550(441,442)524-142-43-197(352-99-294-207-220(352)302-250(278)309-243(207)377)501-171(142)88-474-553(447,448)527-144-45-199(354-101-296-209-222(354)304-252(280)311-245(209)379)497-167(144)84-470-547(435,436)519-136-37-191(346-93-288-201-211(272)282-90-285-214(201)346)492-162(136)79-465-541(423,424)515-132-33-187(342-59-115(14)236(370)325-267(342)394)487-157(132)74-460-537(415,416)511-129-30-184(339-56-112(11)233(367)322-264(339)391)486-156(129)73-459-540(421,422)514-131-32-186(341-58-114(13)235(369)324-266(341)393)491-161(131)78-464-546(433,434)522-139-40-194(349-96-291-204-217(349)299-247(275)306-240(204)374)500-170(139)87-473-552(445,446)526-143-44-198(353-100-295-208-221(353)303-251(279)310-244(208)378)498-168(143)85-471-548(437,438)520-137-38-192(347-94-289-202-212(273)283-91-286-215(202)347)494-164(137)81-467-549(439,440)523-140-41-195(350-97-292-205-218(350)300-248(276)307-241(205)375)495-165(140)82-468-542(425,426)517-134-35-189(344-61-117(16)238(372)327-269(344)396)489-159(134)76-461-538(417,418)512-128-29-183(338-55-111(10)232(366)321-263(338)390)482-152(128)69-455-533(407,408)507-124-25-179(334-51-107(6)228(362)317-259(334)386)480-150(124)67-452-530(401,402)503-120-21-174(328-18-17-172(270)297-253(328)380)477-147(120)64-451-531(403,404)505-123-24-178(333-50-106(5)227(361)316-258(333)385)481-151(123)68-454-534(409,410)508-125-26-180(335-52-108(7)229(363)318-260(335)387)483-153(125)70-456-535(411,412)509-126-27-181(336-53-109(8)230(364)319-261(336)388)484-154(126)71-457-536(413,414)510-127-28-182(337-54-110(9)231(365)320-262(337)389)485-155(127)72-458-539(419,420)513-130-31-185(340-57-113(12)234(368)323-265(340)392)490-160(130)77-463-545(431,432)521-138-39-193(348-95-290-203-216(348)298-246(274)305-239(203)373)499-169(138)86-472-551(443,444)525-141-42-196(351-98-293-206-219(351)301-249(277)308-242(206)376)496-166(141)83-469-543(427,428)516-133-34-188(343-60-116(15)237(371)326-268(343)395)488-158(133)75-453-532(405,406)506-122-23-177(332-49-105(4)226(360)315-257(332)384)478-148(122)65-450-529(399,400)502-119-20-175(475-145(119)62-355)330-47-103(2)224(358)313-255(330)382/h17-18,46-61,89-101,118-171,173-199,355-356H,19-45,62-88H2,1-16H3,(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)(H2,270,297,380)(H2,271,281,284)(H2,272,282,285)(H2,273,283,286)(H,312,357,381)(H,313,358,382)(H,314,359,383)(H,315,360,384)(H,316,361,385)(H,317,362,386)(H,318,363,387)(H,319,364,388)(H,320,365,389)(H,321,366,390)(H,322,367,391)(H,323,368,392)(H,324,369,393)(H,325,370,394)(H,326,371,395)(H,327,372,396)(H3,274,298,305,373)(H3,275,299,306,374)(H3,276,300,307,375)(H3,277,301,308,376)(H3,278,302,309,377)(H3,279,303,310,378)(H3,280,304,311,379)
InChIKey
PIZUHMUDPAMDHR-UHFFFAOYSA-N
Compound name
[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-[[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-[[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-[[5-(6-aminopurin-9-yl)-3-[hydroxy-[[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]methoxy]phosphoryl]oxyoxolan-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]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-(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-(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 [2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

8334.367 Da
Monoisotopic Mass

-49.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 8335.3743 311.5
[M+Na]+ 8357.3562 311.5
[M-H]- 8333.3597 311.5
[M+NH4]+ 8352.4008 311.5
[M+K]+ 8373.3302 311.5
[M+H-H2O]+ 8317.3643 311.5
[M+HCOO]- 8379.3652 311.5
[M+CH3COO]- 8393.3809 311.5
[M+Na-2H]- 8355.3417 311.5
[M]+ 8334.3665 311.5
[M]- 8334.3675 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.