CID 16134106

5'-d(gggigggtgggigggt)-3'

Structural Information

Molecular Formula
C166H209N72O100P15
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(=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)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)O
InChI
InChI=1S/C166H209N72O100P15/c1-57-25-223(163(259)219-133(57)241)93-9-61(240)78(309-93)30-293-339(263,264)328-66-14-98(228-46-184-110-122(228)196-152(170)208-140(110)248)314-83(66)35-301-347(279,280)336-74-22-106(236-54-192-118-130(236)204-160(178)216-148(118)256)321-90(74)42-306-350(285,286)334-72-20-104(234-52-190-116-128(234)202-158(176)214-146(116)254)316-85(72)37-299-342(269,270)327-65-13-96(226-28-60(138(246)222-166(226)262)136(244)182-8-4-6-168)312-81(65)33-297-346(277,278)331-70-18-102(232-50-188-114-126(232)200-156(174)212-144(114)252)320-89(70)41-304-353(291,292)338-76-24-108(238-56-194-120-132(238)206-162(180)218-150(120)258)322-91(76)43-305-349(283,284)333-71-19-103(233-51-189-115-127(233)201-157(175)213-145(115)253)315-84(71)36-298-341(267,268)325-63-11-94(224-26-58(2)134(242)220-164(224)260)310-79(63)31-295-344(273,274)329-68-16-100(230-48-186-112-124(230)198-154(172)210-142(112)250)318-87(68)39-303-352(289,290)337-75-23-107(237-55-193-119-131(237)205-161(179)217-149(119)257)323-92(75)44-307-351(287,288)335-73-21-105(235-53-191-117-129(235)203-159(177)215-147(117)255)317-86(73)38-300-343(271,272)326-64-12-95(225-27-59(137(245)221-165(225)261)135(243)181-7-3-5-167)311-80(64)32-296-345(275,276)330-69-17-101(231-49-187-113-125(231)199-155(173)211-143(113)251)319-88(69)40-302-348(281,282)332-67-15-99(229-47-185-111-123(229)197-153(171)209-141(111)249)313-82(67)34-294-340(265,266)324-62-10-97(308-77(62)29-239)227-45-183-109-121(227)195-151(169)207-139(109)247/h25-28,45-56,61-108,239-240H,3-24,29-44,167-168H2,1-2H3,(H,181,243)(H,182,244)(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,287,288)(H,289,290)(H,291,292)(H,219,241,259)(H,220,242,260)(H,221,245,261)(H,222,246,262)(H3,169,195,207,247)(H3,170,196,208,248)(H3,171,197,209,249)(H3,172,198,210,250)(H3,173,199,211,251)(H3,174,200,212,252)(H3,175,201,213,253)(H3,176,202,214,254)(H3,177,203,215,255)(H3,178,204,216,256)(H3,179,205,217,257)(H3,180,206,218,258)
InChIKey
DEKCZYDYVGSTGH-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-(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]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] [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

5274.9546 Da
Monoisotopic Mass

-41.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 5275.9619 311.5
[M+Na]+ 5297.9438 311.5
[M-H]- 5273.9473 311.5
[M+NH4]+ 5292.9884 311.5
[M+K]+ 5313.9178 311.5
[M+H-H2O]+ 5257.9519 311.5
[M+HCOO]- 5319.9528 311.5
[M+CH3COO]- 5333.9685 311.5
[M+Na-2H]- 5295.9293 311.5
[M]+ 5274.9541 311.5
[M]- 5274.9551 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.