CID 16134102

5'-d(gggtgggigggtgggt)-3'

Structural Information

Molecular Formula
C163H203N70O99P15
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(OC1CO)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C(=O)NCCCN)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C163H203N70O99P15/c1-55-23-218(160(253)214-131(55)236)91-7-59(235)76(303-91)28-287-333(257,258)322-64-12-96(223-44-179-108-120(223)191-149(166)203-137(108)242)308-81(64)33-295-341(273,274)330-72-20-104(231-52-187-116-128(231)199-157(174)211-145(116)250)315-88(72)40-299-343(277,278)327-69-17-101(228-49-184-113-125(228)196-154(171)208-142(113)247)309-82(69)34-292-335(261,262)320-62-10-93(220-25-57(3)133(238)216-162(220)255)305-78(62)30-290-339(269,270)324-67-15-99(226-47-182-111-123(226)194-152(169)206-140(111)245)313-86(67)38-297-346(283,284)331-73-21-105(232-53-188-117-129(232)200-158(175)212-146(117)251)317-90(73)42-301-345(281,282)329-71-19-103(230-51-186-115-127(230)198-156(173)210-144(115)249)311-84(71)36-294-337(265,266)321-63-11-94(221-26-58(135(240)217-163(221)256)134(239)177-6-4-5-164)306-79(63)31-291-340(271,272)325-68-16-100(227-48-183-112-124(227)195-153(170)207-141(112)246)314-87(68)39-298-347(285,286)332-74-22-106(233-54-189-118-130(233)201-159(176)213-147(118)252)316-89(74)41-300-344(279,280)328-70-18-102(229-50-185-114-126(229)197-155(172)209-143(114)248)310-83(70)35-293-336(263,264)319-61-9-92(219-24-56(2)132(237)215-161(219)254)304-77(61)29-289-338(267,268)323-66-14-98(225-46-181-110-122(225)193-151(168)205-139(110)244)312-85(66)37-296-342(275,276)326-65-13-97(224-45-180-109-121(224)192-150(167)204-138(109)243)307-80(65)32-288-334(259,260)318-60-8-95(302-75(60)27-234)222-43-178-107-119(222)190-148(165)202-136(107)241/h23-26,43-54,59-106,234-235H,4-22,27-42,164H2,1-3H3,(H,177,239)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H,267,268)(H,269,270)(H,271,272)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H,214,236,253)(H,215,237,254)(H,216,238,255)(H,217,240,256)(H3,165,190,202,241)(H3,166,191,203,242)(H3,167,192,204,243)(H3,168,193,205,244)(H3,169,194,206,245)(H3,170,195,207,246)(H3,171,196,208,247)(H3,172,197,209,248)(H3,173,198,210,249)(H3,174,199,211,250)(H3,175,200,212,251)(H3,176,201,213,252)
InChIKey
ADVLXQWCURIXEJ-UHFFFAOYSA-N
Compound name
[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-[[[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-[[[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-[[[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-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]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]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-[5-(3-aminopropylcarbamoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]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]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [3-hydroxy-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

5188.9067 Da
Monoisotopic Mass

-38.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 5189.9140 311.5
[M+Na]+ 5211.8959 311.5
[M-H]- 5187.8994 311.5
[M+NH4]+ 5206.9405 311.5
[M+K]+ 5227.8699 311.5
[M+H-H2O]+ 5171.9040 311.5
[M+HCOO]- 5233.9049 311.5
[M+CH3COO]- 5247.9206 311.5
[M+Na-2H]- 5209.8814 311.5
[M]+ 5188.9062 311.5
[M]- 5188.9072 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.