CID 16204760

5'-d[tsptspgspgspgspgsptspt-biotin, (phosphorothioate linkage)

Structural Information

Molecular Formula
C90H115N30O45P7S8
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)OP(=S)(O)OCC3C(CC(O3)N4C=C(C(=O)NC4=O)C)OP(=S)(O)OCC5C(CC(O5)N6C=NC7=C6N=C(NC7=O)N)OP(=S)(O)OCC8C(CC(O8)N9C=NC1=C9N=C(NC1=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=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2)S
InChI
InChI=1S/C90H115N30O45P7S8/c1-34-17-113(87(132)109-74(34)123)56-9-39(158-64(122)8-6-5-7-55-65-38(29-180-55)99-86(131)100-65)48(151-56)22-143-167(137,174)160-41-11-58(115-19-36(3)76(125)111-89(115)134)153-50(41)24-145-169(139,176)162-43-13-60(117-30-95-66-70(117)101-82(91)105-78(66)127)155-52(43)26-147-171(141,178)164-45-15-62(119-32-97-68-72(119)103-84(93)107-80(68)129)157-54(45)28-149-172(142,179)165-46-16-63(120-33-98-69-73(120)104-85(94)108-81(69)130)156-53(46)27-148-170(140,177)163-44-14-61(118-31-96-67-71(118)102-83(92)106-79(67)128)154-51(44)25-146-168(138,175)161-42-12-59(116-20-37(4)77(126)112-90(116)135)152-49(42)23-144-166(136,173)159-40-10-57(150-47(40)21-121)114-18-35(2)75(124)110-88(114)133/h17-20,30-33,38-63,65,121H,5-16,21-29H2,1-4H3,(H,136,173)(H,137,174)(H,138,175)(H,139,176)(H,140,177)(H,141,178)(H,142,179)(H2,99,100,131)(H,109,123,132)(H,110,124,133)(H,111,125,134)(H,112,126,135)(H3,91,101,105,127)(H3,92,102,106,128)(H3,93,103,107,129)(H3,94,104,108,130)/t38-,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55-,56?,57?,58?,59?,60?,61?,62?,63?,65-,166?,167?,168?,169?,170?,171?,172?/m0/s1
InChIKey
RXPZNKRJJQVVFN-AKUYESSDSA-N
Compound name
[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-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[2-[[hydroxy-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

2808.3562 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2809.3635 280.6
[M+Na]+ 2831.3454 287.6
[M-H]- 2807.3489 281.8
[M+NH4]+ 2826.3900 283.3
[M+K]+ 2847.3194 284.5
[M+H-H2O]+ 2791.3535 281.6
[M+HCOO]- 2853.3544 283.7
[M+CH3COO]- 2867.3701 284.4
[M+Na-2H]- 2829.3309 287.3
[M]+ 2808.3557 287.9
[M]- 2808.3567 287.9
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.