CID 16204609

A* c g g g g c a* (phosphorothioate)

Structural Information

Molecular Formula
C78H98N36O40P8S7
SMILES
C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=S)(O)OC4CC(OC4COP(=S)(O)OC5CC(OC5COP(=O)(OC6CC(OC6COP(=S)(O)OC7CC(OC7COP(=S)(O)OC8CC(OC8COP(=S)(O)OC9CC(OC9COP(=S)(O)OC1CC(OC1COP(=O)(O)O)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)S)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)O
InChI
InChI=1S/C78H98N36O40P8S7/c79-45-1-3-107(77(120)97-45)48-6-30(148-156(125,163)133-13-37-29(115)5-47(140-37)109-23-91-55-61(81)87-21-89-63(55)109)39(141-48)15-135-159(128,166)151-33-9-51(111-25-93-57-65(111)99-73(83)103-69(57)116)145-42(33)18-137-161(130,168)153-35-11-53(113-27-95-59-67(113)101-75(85)105-71(59)118)147-44(35)20-139-162(131,169)154-36-12-54(114-28-96-60-68(114)102-76(86)106-72(60)119)146-43(36)19-138-160(129,167)152-34-10-52(112-26-94-58-66(112)100-74(84)104-70(58)117)144-41(34)17-136-157(126,164)149-31-7-49(108-4-2-46(80)98-78(108)121)142-40(31)16-134-158(127,165)150-32-8-50(143-38(32)14-132-155(122,123)124)110-24-92-56-62(82)88-22-90-64(56)110/h1-4,21-44,47-54,115H,5-20H2,(H,125,163)(H,126,164)(H,127,165)(H,128,166)(H,129,167)(H,130,168)(H,131,169)(H2,79,97,120)(H2,80,98,121)(H2,81,87,89)(H2,82,88,90)(H2,122,123,124)(H3,83,99,103,116)(H3,84,100,104,117)(H3,85,101,105,118)(H3,86,102,106,119)
InChIKey
QCDIHSADCBBDKP-UHFFFAOYSA-N
Compound name
[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-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

2650.2688 Da
Monoisotopic Mass

-7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2651.2761 281.0
[M+Na]+ 2673.2580 287.7
[M-H]- 2649.2615 281.1
[M+NH4]+ 2668.3026 283.4
[M+K]+ 2689.2320 284.8
[M+H-H2O]+ 2633.2661 281.7
[M+HCOO]- 2695.2670 283.7
[M+CH3COO]- 2709.2827 284.3
[M+Na-2H]- 2671.2435 287.4
[M]+ 2650.2683 287.7
[M]- 2650.2693 287.7
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.