CID 16134092

5'-d(gtggttggtgggttggt)-3'

Structural Information

Molecular Formula
C170H212N64O107P16
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(OC1COP(=O)(O)OC1CC(OC1CO)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=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=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C170H212N64O107P16/c1-59-25-218(164(254)211-137(59)237)100-8-66(236)84(310-100)33-293-342(261,262)333-74-16-108(226-50-182-118-128(226)192-155(172)202-145(118)245)317-91(74)40-304-353(283,284)337-78-20-112(230-54-186-122-132(230)196-159(176)206-149(122)249)319-93(78)42-301-347(271,272)330-71-13-104(222-29-63(5)141(241)215-168(222)258)312-86(71)35-295-344(265,266)328-70-12-103(221-28-62(4)140(240)214-167(221)257)315-89(70)38-298-351(279,280)335-76-18-110(228-52-184-120-130(228)194-157(174)204-147(120)247)324-98(76)47-307-357(291,292)341-82-24-116(234-58-190-126-136(234)200-163(180)210-153(126)253)325-99(82)48-308-356(289,290)340-81-23-115(233-57-189-125-135(233)199-162(179)209-152(125)252)321-95(81)44-303-349(275,276)332-73-15-106(224-31-65(7)143(243)217-170(224)260)316-90(73)39-299-352(281,282)336-77-19-111(229-53-185-121-131(229)195-158(175)205-148(121)248)323-97(77)46-306-355(287,288)339-80-22-114(232-56-188-124-134(232)198-161(178)208-151(124)251)320-94(80)43-302-348(273,274)331-72-14-105(223-30-64(6)142(242)216-169(223)259)313-87(72)36-296-345(267,268)327-69-11-102(220-27-61(3)139(239)213-166(220)256)314-88(69)37-297-350(277,278)334-75-17-109(227-51-183-119-129(227)193-156(173)203-146(119)246)322-96(75)45-305-354(285,286)338-79-21-113(231-55-187-123-133(231)197-160(177)207-150(123)250)318-92(79)41-300-346(269,270)329-68-10-101(219-26-60(2)138(238)212-165(219)255)311-85(68)34-294-343(263,264)326-67-9-107(309-83(67)32-235)225-49-181-117-127(225)191-154(171)201-144(117)244/h25-31,49-58,66-116,235-236H,8-24,32-48H2,1-7H3,(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,287,288)(H,289,290)(H,291,292)(H,211,237,254)(H,212,238,255)(H,213,239,256)(H,214,240,257)(H,215,241,258)(H,216,242,259)(H,217,243,260)(H3,171,191,201,244)(H3,172,192,202,245)(H3,173,193,203,246)(H3,174,194,204,247)(H3,175,195,205,248)(H3,176,196,206,249)(H3,177,197,207,250)(H3,178,198,208,251)(H3,179,199,209,252)(H3,180,200,210,253)
InChIKey
BUNSURFIHUWTJU-UHFFFAOYSA-N
Compound name
[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-[[[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-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)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]-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]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)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

5356.8916 Da
Monoisotopic Mass

-35.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 5357.8989 311.6
[M+Na]+ 5379.8808 311.6
[M-H]- 5355.8843 311.6
[M+NH4]+ 5374.9254 311.6
[M+K]+ 5395.8548 311.6
[M+H-H2O]+ 5339.8889 311.5
[M+HCOO]- 5401.8898 311.6
[M+CH3COO]- 5415.9055 311.5
[M+Na-2H]- 5377.8663 311.6
[M]+ 5356.8911 311.6
[M]- 5356.8921 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.