CID 16197337

Ttcaagtccctgttcgggcgccaaaa

Structural Information

Molecular Formula
C252H320N96O157P26
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)OP(=O)(O)OCC3C(CC(O3)N4C=C(C(=O)NC4=O)C)OP(=O)(O)OCC5C(CC(O5)N6C=CC(=NC6=O)N)OP(=O)(O)OCC7C(CC(O7)N8C=NC9=C(N=CN=C98)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=C(C(=O)NC1=O)C)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=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=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=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=CC(=NC1=O)N)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=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)O
InChI
InChI=1S/C252H320N96O157P26/c1-99-49-331(247(370)317-221(99)350)174-32-114(132(464-174)56-429-506(376,377)378)489-516(397,398)440-66-142-115(33-175(466-142)332-50-100(2)222(351)318-248(332)371)490-517(399,400)435-61-137-111(29-171(460-137)328-20-12-162(258)302-244(328)367)486-513(391,392)445-72-148-122(40-182(472-148)340-90-288-194-206(264)276-84-282-212(194)340)497-528(421,422)448-74-150-124(42-184(474-150)342-92-290-196-208(266)278-86-284-214(196)342)499-529(423,424)452-78-154-128(46-188(478-154)346-96-294-200-218(346)308-236(270)314-230(200)359)503-525(415,416)442-68-144-117(35-177(468-144)334-52-102(4)224(353)320-250(334)373)492-519(403,404)434-60-136-107(25-167(459-136)324-16-8-158(254)298-240(324)363)482-509(383,384)431-57-133-106(24-166(456-133)323-15-7-157(253)297-239(323)362)481-508(381,382)432-58-134-109(27-169(457-134)326-18-10-160(256)300-242(326)365)484-511(387,388)439-65-141-119(37-179(465-141)336-54-104(6)226(355)322-252(336)375)494-521(407,408)451-77-153-127(45-187(477-153)345-95-293-199-217(345)307-235(269)313-229(199)358)502-524(413,414)443-69-145-118(36-178(469-145)335-53-103(5)225(354)321-251(335)374)493-520(405,406)441-67-143-116(34-176(467-143)333-51-101(3)223(352)319-249(333)372)491-518(401,402)436-62-138-112(30-172(461-138)329-21-13-163(259)303-245(329)368)487-514(393,394)450-76-152-129(47-189(476-152)347-97-295-201-219(347)309-237(271)315-231(201)360)504-530(425,426)454-80-156-130(48-190(480-156)348-98-296-202-220(348)310-238(272)316-232(202)361)505-531(427,428)453-79-155-126(44-186(479-155)344-94-292-198-216(344)306-234(268)312-228(198)357)501-523(411,412)438-64-140-113(31-173(463-140)330-22-14-164(260)304-246(330)369)488-515(395,396)449-75-151-125(43-185(475-151)343-93-291-197-215(343)305-233(267)311-227(197)356)500-522(409,410)437-63-139-108(26-168(462-139)325-17-9-159(255)299-241(325)364)483-510(385,386)433-59-135-110(28-170(458-135)327-19-11-161(257)301-243(327)366)485-512(389,390)444-71-147-121(39-181(471-147)339-89-287-193-205(263)275-83-281-211(193)339)496-527(419,420)447-73-149-123(41-183(473-149)341-91-289-195-207(265)277-85-283-213(195)341)498-526(417,418)446-70-146-120(38-180(470-146)338-88-286-192-204(262)274-82-280-210(192)338)495-507(379,380)430-55-131-105(349)23-165(455-131)337-87-285-191-203(261)273-81-279-209(191)337/h7-22,49-54,81-98,105-156,165-190,349H,23-48,55-80H2,1-6H3,(H,379,380)(H,381,382)(H,383,384)(H,385,386)(H,387,388)(H,389,390)(H,391,392)(H,393,394)(H,395,396)(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)(H2,253,297,362)(H2,254,298,363)(H2,255,299,364)(H2,256,300,365)(H2,257,301,366)(H2,258,302,367)(H2,259,303,368)(H2,260,304,369)(H2,261,273,279)(H2,262,274,280)(H2,263,275,281)(H2,264,276,282)(H2,265,277,283)(H2,266,278,284)(H,317,350,370)(H,318,351,371)(H,319,352,372)(H,320,353,373)(H,321,354,374)(H,322,355,375)(H2,376,377,378)(H3,267,305,311,356)(H3,268,306,312,357)(H3,269,307,313,358)(H3,270,308,314,359)(H3,271,309,315,360)(H3,272,310,316,361)
InChIKey
COSVLEXJNHYMFZ-UHFFFAOYSA-N
Compound name
[3-[[3-[[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-[[3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-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]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-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]oxyoxolan-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-(4-amino-2-oxopyrimidin-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]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-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]methyl [5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

8007.3184 Da
Monoisotopic Mass

-53.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 8008.3257 311.5
[M+Na]+ 8030.3076 311.5
[M-H]- 8006.3111 311.5
[M+NH4]+ 8025.3522 311.5
[M+K]+ 8046.2816 311.5
[M+H-H2O]+ 7990.3157 311.5
[M+HCOO]- 8052.3166 311.5
[M+CH3COO]- 8066.3323 311.5
[M+Na-2H]- 8028.2931 311.5
[M]+ 8007.3179 311.5
[M]- 8007.3189 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.