CID 16130475

Rev response element mimetic

Structural Information

Molecular Formula
C266H333N107O194P28
SMILES
C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5C(OC(C5O)N6C=NC7=C(N=CN=C76)N)COP(=O)(O)OC8C(OC(C8O)N9C=CC(=NC9=O)N)COP(=O)(O)OC1C(OC(C1O)N1C=CC(=O)NC1=O)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)OC1C(OC(C1O)N1C=CC(=NC1=O)N)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)OC1C(OC(C1O)N1C=CC(=O)NC1=O)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)OC1C(OC(C1O)N1C=CC(=NC1=O)N)COP(=O)(O)OC1C(OC(C1O)N1C=CC(=O)NC1=O)COP(=O)(O)OC1C(OC(C1O)N1C=CC(=O)NC1=O)COP(=O)(O)OC1C(OC(C1O)N1C=CC(=NC1=O)N)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)OC1C(OC(C1O)N1C=CC(=NC1=O)N)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)OC1C(OC(C1O)N1C=CC(=NC1=O)N)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)OC1C(OC(C1O)N1C=CC(=O)NC1=O)COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)O)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)O
InChI
InChI=1S/C266H333N107O194P28/c267-113-1-15-346(253(414)308-113)127-29-79(374)85(513-127)35-486-569(431,432)541-80-30-128(347-16-2-114(268)309-254(347)415)514-87(80)37-487-572(437,438)545-84-34-132(362-67-298-137-197(362)324-243(280)336-209(137)404)518-90(84)40-490-574(441,442)557-180-102(530-230(158(180)391)363-68-294-133-191(276)290-63-292-193(133)363)52-502-579(451,452)548-171-92(519-220(148(171)381)350-19-5-117(271)312-257(350)418)42-492-577(447,448)554-178-100(528-228(156(178)389)358-27-13-125(378)320-265(358)426)50-500-590(473,474)562-185-110(538-235(163(185)396)368-73-302-141-201(368)328-247(284)340-213(141)408)60-509-593(479,480)566-189-108(536-239(167(189)400)372-77-306-145-205(372)332-251(288)344-217(145)412)57-507-584(461,462)552-175-96(523-224(152(175)385)354-23-9-121(275)316-261(354)422)46-498-588(469,470)560-183-105(533-233(161(183)394)366-71-300-139-199(366)326-245(282)338-211(139)406)58-508-585(463,464)556-179-101(529-229(157(179)390)359-28-14-126(379)321-266(359)427)51-501-591(475,476)563-186-111(539-236(164(186)397)369-74-303-142-202(369)329-248(285)341-214(142)409)61-510-592(477,478)565-188-107(535-238(166(188)399)371-76-305-144-204(371)331-250(287)343-216(144)411)56-506-582(457,458)550-172-93(520-221(149(172)382)351-20-6-118(272)313-258(351)419)43-493-576(445,446)553-176-99(527-226(154(176)387)356-25-11-123(376)318-263(356)424)49-495-578(449,450)555-177-98(526-227(155(177)388)357-26-12-124(377)319-264(357)425)48-494-575(443,444)547-170-94(521-219(147(170)380)349-18-4-116(270)311-256(349)417)44-496-586(465,466)558-181-103(531-231(159(181)392)364-69-295-134-192(277)291-64-293-194(134)364)53-503-580(453,454)549-173-95(522-222(150(173)383)352-21-7-119(273)314-259(352)420)45-497-587(467,468)559-182-104(532-232(160(182)393)365-70-299-138-198(365)325-244(281)337-210(138)405)55-505-583(459,460)551-174-97(524-223(151(174)384)353-22-8-120(274)315-260(353)421)47-499-589(471,472)561-184-109(537-234(162(184)395)367-72-301-140-200(367)327-246(283)339-212(140)407)59-511-595(483,484)567-190-112(540-240(168(190)401)373-78-307-146-206(373)333-252(289)345-218(146)413)62-512-594(481,482)564-187-106(534-237(165(187)398)370-75-304-143-203(370)330-249(286)342-215(143)410)54-504-581(455,456)546-169-91(525-225(153(169)386)355-24-10-122(375)317-262(355)423)41-491-573(439,440)542-81-31-129(348-17-3-115(269)310-255(348)416)515-88(81)38-488-571(435,436)544-83-33-131(361-66-297-136-196(361)323-242(279)335-208(136)403)517-89(83)39-489-570(433,434)543-82-32-130(516-86(82)36-485-568(428,429)430)360-65-296-135-195(360)322-241(278)334-207(135)402/h1-28,63-112,127-132,147-190,219-240,374,380-401H,29-62H2,(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)(H,455,456)(H,457,458)(H,459,460)(H,461,462)(H,463,464)(H,465,466)(H,467,468)(H,469,470)(H,471,472)(H,473,474)(H,475,476)(H,477,478)(H,479,480)(H,481,482)(H,483,484)(H2,267,308,414)(H2,268,309,415)(H2,269,310,416)(H2,270,311,417)(H2,271,312,418)(H2,272,313,419)(H2,273,314,420)(H2,274,315,421)(H2,275,316,422)(H2,276,290,292)(H2,277,291,293)(H,317,375,423)(H,318,376,424)(H,319,377,425)(H,320,378,426)(H,321,379,427)(H2,428,429,430)(H3,278,322,334,402)(H3,279,323,335,403)(H3,280,324,336,404)(H3,281,325,337,405)(H3,282,326,338,406)(H3,283,327,339,407)(H3,284,328,340,408)(H3,285,329,341,409)(H3,286,330,342,410)(H3,287,331,343,411)(H3,288,332,344,412)(H3,289,333,345,413)
InChIKey
BLCVDHTYPBWKDR-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-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[2-[[[2-[[[2-[[[2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

8996.214 Da
Monoisotopic Mass

-85.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 8997.2213 311.5
[M+Na]+ 9019.2032 311.5
[M-H]- 8995.2067 311.5
[M+NH4]+ 9014.2478 311.5
[M+K]+ 9035.1772 311.5
[M+H-H2O]+ 8979.2113 311.5
[M+HCOO]- 9041.2122 311.5
[M+CH3COO]- 9055.2279 311.5
[M+Na-2H]- 9017.1887 311.5
[M]+ 8996.2135 311.5
[M]- 8996.2145 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.