CID 16729331

5'-d(ggtttttgtgt)-3'-oi

Structural Information

Molecular Formula
C128H172N34O72P10
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]2C[C@@H](O[C@@H]2COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=O)(O)O[C@H]8C[C@@H](O[C@@H]8COP(=O)(O)O[C@H]9C[C@@H](O[C@@H]9COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1CO)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=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C
InChI
InChI=1S/C128H172N34O72P10/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-98(164)224-65-25-87(152-36-58(2)107(165)145-122(152)176)214-77(65)44-203-236(185,186)232-73-33-95(160-55-134-100-104(160)138-119(130)142-115(100)173)222-85(73)52-211-241(195,196)231-72-32-93(158-42-64(8)113(171)151-128(158)182)220-83(72)50-210-244(201,202)234-75-35-97(162-57-136-102-106(162)140-121(132)144-117(102)175)223-86(75)53-212-242(197,198)230-71-31-92(157-41-63(7)112(170)150-127(157)181)218-81(71)48-208-239(191,192)228-69-29-90(155-39-61(5)110(168)148-125(155)179)216-79(69)46-206-237(187,188)226-67-27-88(153-37-59(3)108(166)146-123(153)177)215-78(67)45-205-238(189,190)227-68-28-89(154-38-60(4)109(167)147-124(154)178)217-80(68)47-207-240(193,194)229-70-30-91(156-40-62(6)111(169)149-126(156)180)219-82(70)49-209-243(199,200)233-74-34-96(161-56-135-101-105(161)139-120(131)143-116(101)174)221-84(74)51-204-235(183,184)225-66-26-94(213-76(66)43-163)159-54-133-99-103(159)137-118(129)141-114(99)172/h16-17,36-42,54-57,65-97,163H,9-15,18-35,43-53H2,1-8H3,(H,183,184)(H,185,186)(H,187,188)(H,189,190)(H,191,192)(H,193,194)(H,195,196)(H,197,198)(H,199,200)(H,201,202)(H,145,165,176)(H,146,166,177)(H,147,167,178)(H,148,168,179)(H,149,169,180)(H,150,170,181)(H,151,171,182)(H3,129,137,141,172)(H3,130,138,142,173)(H3,131,139,143,174)(H3,132,140,144,175)/b17-16-/t65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+/m0/s1
InChIKey
KJQCSPMUJAXVPN-GQOYXIKKSA-N
Compound name
[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)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]-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]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)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]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

3646.8218 Da
Monoisotopic Mass

-12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 3647.8291 298.7
[M+Na]+ 3669.8110 301.6
[M-H]- 3645.8145 299.9
[M+NH4]+ 3664.8556 299.8
[M+K]+ 3685.7850 299.6
[M+H-H2O]+ 3629.8191 297.9
[M+HCOO]- 3691.8200 300.0
[M+CH3COO]- 3705.8357 300.2
[M+Na-2H]- 3667.7965 303.9
[M]+ 3646.8213 300.0
[M]- 3646.8223 300.0
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.