CID 16204548

Tttgggtt, phosphorothioate

Structural Information

Molecular Formula
C80H102N25O44P7S7
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)OC3CC(OC3COP(=S)(O)OC4CC(OC4COP(=S)(O)OC5CC(OC5COP(=O)(OC6CC(OC6COP(=S)(O)OC7CC(OC7COP(=S)(O)OC8CC(OC8COP(=S)(O)OC9CC(OC9CO)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)S)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)O
InChI
InChI=1S/C80H102N25O44P7S7/c1-30-14-98(76(116)93-65(30)108)51-6-35(107)44(136-51)20-128-150(121,157)144-37-8-53(100-16-32(3)67(110)95-78(100)118)138-46(37)22-131-154(125,161)147-40-11-56(103-27-84-59-62(103)87-73(81)90-70(59)113)141-49(40)25-133-156(127,163)149-42-13-58(105-29-86-61-64(105)89-75(83)92-72(61)115)142-50(42)26-134-155(126,162)148-41-12-57(104-28-85-60-63(104)88-74(82)91-71(60)114)140-48(41)24-132-153(124,160)146-39-10-55(102-18-34(5)69(112)97-80(102)120)139-47(39)23-130-152(123,159)145-38-9-54(101-17-33(4)68(111)96-79(101)119)137-45(38)21-129-151(122,158)143-36-7-52(135-43(36)19-106)99-15-31(2)66(109)94-77(99)117/h14-18,27-29,35-58,106-107H,6-13,19-26H2,1-5H3,(H,121,157)(H,122,158)(H,123,159)(H,124,160)(H,125,161)(H,126,162)(H,127,163)(H,93,108,116)(H,94,109,117)(H,95,110,118)(H,96,111,119)(H,97,112,120)(H3,81,87,90,113)(H3,82,88,91,114)(H3,83,89,92,115)
InChIKey
RXJGAVVBHLONHB-UHFFFAOYSA-N
Compound name
1-[5-[[[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-[[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]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]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]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

2557.272 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2558.2793 277.2
[M+Na]+ 2580.2612 288.0
[M-H]- 2556.2647 280.0
[M+NH4]+ 2575.3058 281.5
[M+K]+ 2596.2352 282.6
[M+H-H2O]+ 2540.2693 278.8
[M+HCOO]- 2602.2702 281.8
[M+CH3COO]- 2616.2859 282.6
[M+Na-2H]- 2578.2467 286.2
[M]+ 2557.2715 287.5
[M]- 2557.2725 287.5
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.