CID 16131565

5'-dcgccatcgttacgtcatgcatgctccca-3'

Structural Information

Molecular Formula
C269H345N97O171P28
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)O)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)O
InChI
InChI=1S/C269H345N97O171P28/c1-108-58-350(263(391)332-235(108)368)194-42-127(522-550(423,424)460-70-148-119(34-186(488-148)342-22-11-174(273)314-255(342)383)514-542(407,408)458-68-146-118(33-185(486-146)341-21-10-173(272)313-254(341)382)513-541(405,406)457-67-145-117(32-184(485-145)340-20-9-172(271)312-253(340)381)512-539(401,402)456-65-143-115(367)30-182(483-143)357-98-301-210-220(281)291-93-296-225(210)357)155(495-194)77-467-544(411,412)516-121-36-188(344-24-13-176(275)316-257(344)385)493-153(121)75-465-559(441,442)534-139-54-206(363-104-307-216-231(363)323-248(287)328-243(216)376)509-169(139)91-481-555(433,434)527-132-47-199(355-63-113(6)240(373)337-268(355)396)499-159(132)81-471-563(449,450)532-137-52-204(361-102-305-214-224(285)295-97-300-229(214)361)504-164(137)86-476-547(417,418)519-125-40-192(348-28-17-180(279)320-261(348)389)494-154(125)76-466-560(443,444)535-140-55-207(364-105-308-217-232(364)324-249(288)329-244(217)377)510-170(140)92-482-556(435,436)528-133-48-200(356-64-114(7)241(374)338-269(356)397)498-158(133)80-470-562(447,448)531-136-51-203(360-101-304-213-223(284)294-96-299-228(213)360)503-163(136)85-475-546(415,416)518-123-38-190(346-26-15-178(277)318-259(346)387)489-149(123)71-461-552(427,428)524-129-44-196(352-60-110(3)237(370)334-265(352)393)500-160(129)82-472-564(451,452)536-141-56-208(365-106-309-218-233(365)325-250(289)330-245(218)378)508-168(141)90-480-549(421,422)521-126-41-193(349-29-18-181(280)321-262(349)390)491-151(126)73-463-557(437,438)529-134-49-201(358-99-302-211-221(282)292-94-297-226(211)358)505-165(134)87-477-554(431,432)526-131-46-198(354-62-112(5)239(372)336-267(354)395)496-156(131)78-468-553(429,430)525-130-45-197(353-61-111(4)238(371)335-266(353)394)501-161(130)83-473-565(453,454)537-142-57-209(366-107-310-219-234(366)326-251(290)331-246(219)379)507-167(142)89-479-548(419,420)520-124-39-191(347-27-16-179(278)319-260(347)388)490-150(124)72-462-551(425,426)523-128-43-195(351-59-109(2)236(369)333-264(351)392)497-157(128)79-469-561(445,446)530-135-50-202(359-100-303-212-222(283)293-95-298-227(212)359)502-162(135)84-474-545(413,414)517-122-37-189(345-25-14-177(276)317-258(345)386)487-147(122)69-459-543(409,410)515-120-35-187(343-23-12-175(274)315-256(343)384)492-152(120)74-464-558(439,440)533-138-53-205(362-103-306-215-230(362)322-247(286)327-242(215)375)506-166(138)88-478-540(403,404)511-116-31-183(339-19-8-171(270)311-252(339)380)484-144(116)66-455-538(398,399)400/h8-29,58-64,93-107,115-170,182-209,367H,30-57,65-92H2,1-7H3,(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)(H,451,452)(H,453,454)(H2,270,311,380)(H2,271,312,381)(H2,272,313,382)(H2,273,314,383)(H2,274,315,384)(H2,275,316,385)(H2,276,317,386)(H2,277,318,387)(H2,278,319,388)(H2,279,320,389)(H2,280,321,390)(H2,281,291,296)(H2,282,292,297)(H2,283,293,298)(H2,284,294,299)(H2,285,295,300)(H,332,368,391)(H,333,369,392)(H,334,370,393)(H,335,371,394)(H,336,372,395)(H,337,373,396)(H,338,374,397)(H2,398,399,400)(H3,286,322,327,375)(H3,287,323,328,376)(H3,288,324,329,377)(H3,289,325,330,378)(H3,290,326,331,379)
InChIKey
QQHQSUIRGWZFJG-UHFFFAOYSA-N
Compound name
[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-[[3-[[3-[[3-[[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-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-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]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-(6-aminopurin-9-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]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]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-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]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-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

8536.394 Da
Monoisotopic Mass

-57.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 8537.4013 311.5
[M+Na]+ 8559.3832 311.5
[M-H]- 8535.3867 311.5
[M+NH4]+ 8554.4278 311.5
[M+K]+ 8575.3572 311.5
[M+H-H2O]+ 8519.3913 311.5
[M+HCOO]- 8581.3922 311.5
[M+CH3COO]- 8595.4079 311.5
[M+Na-2H]- 8557.3687 311.5
[M]+ 8536.3935 311.5
[M]- 8536.3945 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.