CID 16134083

5'-d(gggttggtgggtgggt)-3'

Structural Information

Molecular Formula
C160H198N65O99P15
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=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=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/C160H198N65O99P15/c1-54-22-210(156(244)205-129(54)228)91-6-59(227)76(295-91)28-279-325(249,250)315-65-12-97(216-44-173-108-119(216)184-146(162)195-135(108)234)301-82(65)34-288-334(267,268)323-73-20-105(224-52-181-116-127(224)192-154(170)203-143(116)242)308-89(73)41-292-337(273,274)321-71-18-103(222-50-179-114-125(222)190-152(168)201-141(114)240)303-84(71)36-286-329(257,258)314-64-11-95(214-26-58(5)133(232)209-160(214)248)299-80(64)32-284-333(265,266)318-69-16-101(220-48-177-112-123(220)188-150(166)199-139(112)238)307-88(69)40-291-339(277,278)324-74-21-106(225-53-182-117-128(225)193-155(171)204-144(117)243)309-90(74)42-293-338(275,276)322-72-19-104(223-51-180-115-126(223)191-153(169)202-142(115)241)304-85(72)37-287-330(259,260)313-63-10-94(213-25-57(4)132(231)208-159(213)247)298-79(63)31-283-332(263,264)317-68-15-100(219-47-176-111-122(219)187-149(165)198-138(111)237)306-87(68)39-290-336(271,272)320-70-17-102(221-49-178-113-124(221)189-151(167)200-140(113)239)302-83(70)35-285-328(255,256)312-62-9-93(212-24-56(3)131(230)207-158(212)246)296-77(62)29-281-327(253,254)311-61-8-92(211-23-55(2)130(229)206-157(211)245)297-78(61)30-282-331(261,262)316-67-14-99(218-46-175-110-121(218)186-148(164)197-137(110)236)305-86(67)38-289-335(269,270)319-66-13-98(217-45-174-109-120(217)185-147(163)196-136(109)235)300-81(66)33-280-326(251,252)310-60-7-96(294-75(60)27-226)215-43-172-107-118(215)183-145(161)194-134(107)233/h22-26,43-53,59-106,226-227H,6-21,27-42H2,1-5H3,(H,249,250)(H,251,252)(H,253,254)(H,255,256)(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,205,228,244)(H,206,229,245)(H,207,230,246)(H,208,231,247)(H,209,232,248)(H3,161,183,194,233)(H3,162,184,195,234)(H3,163,185,196,235)(H3,164,186,197,236)(H3,165,187,198,237)(H3,166,188,199,238)(H3,167,189,200,239)(H3,168,190,201,240)(H3,169,191,202,241)(H3,170,192,203,242)(H3,171,193,204,243)
InChIKey
DMWUJGQRPLVKMP-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-[[[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]-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]-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-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

5077.852 Da
Monoisotopic Mass

-34.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 5078.8593 311.5
[M+Na]+ 5100.8412 311.6
[M-H]- 5076.8447 311.5
[M+NH4]+ 5095.8858 311.5
[M+K]+ 5116.8152 311.5
[M+H-H2O]+ 5060.8493 311.5
[M+HCOO]- 5122.8502 311.5
[M+CH3COO]- 5136.8659 311.5
[M+Na-2H]- 5098.8267 311.6
[M]+ 5077.8515 311.6
[M]- 5077.8525 311.6
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.