CID 16204665

5'-ttttttttgggcg-3'

Structural Information

Molecular Formula
C129H166N39O74P13S13
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)O)OP(=S)(O)OCC3C(CC(O3)N4C=C(C(=O)NC4=O)C)OP(=S)(O)OCC5C(CC(O5)N6C=C(C(=O)NC6=O)C)OP(=S)(O)OCC7C(CC(O7)N8C=C(C(=O)NC8=O)C)OP(=S)(O)OCC9C(CC(O9)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O)S
InChI
InChI=1S/C129H166N39O74P13S13/c1-49-24-157(122(183)148-105(49)170)86-13-59(71(220-86)33-205-243(191,192)256)232-245(194,258)208-35-73-60(14-87(221-73)158-25-50(2)106(171)149-123(158)184)233-246(195,259)209-36-74-61(15-88(222-74)159-26-51(3)107(172)150-124(159)185)234-247(196,260)210-37-75-62(16-89(223-75)160-27-52(4)108(173)151-125(160)186)235-248(197,261)211-38-76-63(17-90(224-76)161-28-53(5)109(174)152-126(161)187)236-249(198,262)212-39-77-64(18-91(225-77)162-29-54(6)110(175)153-127(162)188)237-250(199,263)213-40-78-65(19-92(226-78)163-30-55(7)111(176)154-128(163)189)238-251(200,264)214-41-79-66(20-93(227-79)164-31-56(8)112(177)155-129(164)190)239-252(201,265)215-42-80-68(22-95(228-80)167-47-137-99-103(167)142-119(133)146-115(99)180)241-254(203,267)217-44-82-69(23-96(230-82)168-48-138-100-104(168)143-120(134)147-116(100)181)242-255(204,268)216-43-81-67(21-94(229-81)166-46-136-98-102(166)141-118(132)145-114(98)179)240-253(202,266)207-34-72-58(12-85(219-72)156-10-9-83(130)139-121(156)182)231-244(193,257)206-32-70-57(169)11-84(218-70)165-45-135-97-101(165)140-117(131)144-113(97)178/h9-10,24-31,45-48,57-82,84-96,169H,11-23,32-44H2,1-8H3,(H,193,257)(H,194,258)(H,195,259)(H,196,260)(H,197,261)(H,198,262)(H,199,263)(H,200,264)(H,201,265)(H,202,266)(H,203,267)(H,204,268)(H2,130,139,182)(H,148,170,183)(H,149,171,184)(H,150,172,185)(H,151,173,186)(H,152,174,187)(H,153,175,188)(H,154,176,189)(H,155,177,190)(H2,191,192,256)(H3,131,140,144,178)(H3,132,141,145,179)(H3,133,142,146,180)(H3,134,143,147,181)
InChIKey
DFZANIOORBWIGG-UHFFFAOYSA-N
Compound name
1-[4-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

4263.3384 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 4264.3457 310.7
[M+Na]+ 4286.3276 311.1
[M-H]- 4262.3311 310.8
[M+NH4]+ 4281.3722 310.8
[M+K]+ 4302.3016 310.8
[M+H-H2O]+ 4246.3357 310.6
[M+HCOO]- 4308.3366 310.8
[M+CH3COO]- 4322.3523 310.9
[M+Na-2H]- 4284.3131 311.3
[M]+ 4263.3379 311.1
[M]- 4263.3389 311.1
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.