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]+ 5357.898876 311.6
[M+Na]+ 5379.880818 311.6
[M-H]- 5355.884324 311.6
[M+NH4]+ 5374.925423 311.6
[M+K]+ 5395.854758 311.6
[M+H-H2O]+ 5339.888860 311.5
[M+HCOO]- 5401.889801 311.6
[M+CH3COO]- 5415.905451 311.5
[M+Na-2H]- 5377.866266 311.6
[M]+ 5356.89105142 311.6
[M]- 5356.89214858 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

literature stripe

Patent stripe

No patent data available for this compound.