CID 16204614

T t t g g g t t

Structural Information

Molecular Formula
C80H103N25O47P8S7
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(OC9COP(=O)(O)O)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/C80H103N25O47P8S7/c1-30-14-98(76(115)93-65(30)107)51-6-35(106)43(138-51)19-131-154(123,161)147-37-8-53(100-16-32(3)67(109)95-78(100)117)140-45(37)21-134-158(127,165)150-40-11-56(103-27-84-59-62(103)87-73(81)90-70(59)112)144-49(40)25-136-160(129,167)152-42-13-58(105-29-86-61-64(105)89-75(83)92-72(61)114)145-50(42)26-137-159(128,166)151-41-12-57(104-28-85-60-63(104)88-74(82)91-71(60)113)143-48(41)24-135-157(126,164)149-39-10-55(102-18-34(5)69(111)97-80(102)119)142-47(39)23-133-156(125,163)148-38-9-54(101-17-33(4)68(110)96-79(101)118)141-46(38)22-132-155(124,162)146-36-7-52(139-44(36)20-130-153(120,121)122)99-15-31(2)66(108)94-77(99)116/h14-18,27-29,35-58,106H,6-13,19-26H2,1-5H3,(H,123,161)(H,124,162)(H,125,163)(H,126,164)(H,127,165)(H,128,166)(H,129,167)(H,93,107,115)(H,94,108,116)(H,95,109,117)(H,96,110,118)(H,97,111,119)(H2,120,121,122)(H3,81,87,90,112)(H3,82,88,91,113)(H3,83,89,92,114)
InChIKey
UNKURNVDDIZLNI-UHFFFAOYSA-N
Compound name
[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-[hydroxy-[[3-[hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]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]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

2637.2385 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2638.2458 282.7
[M+Na]+ 2660.2277 292.8
[M-H]- 2636.2312 285.6
[M+NH4]+ 2655.2723 286.7
[M+K]+ 2676.2017 287.5
[M+H-H2O]+ 2620.2358 284.0
[M+HCOO]- 2682.2367 287.0
[M+CH3COO]- 2696.2524 287.6
[M+Na-2H]- 2658.2132 291.9
[M]+ 2637.2380 291.1
[M]- 2637.2390 291.1
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.