CID 16130404

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

Structural Information

Molecular Formula
C80H98N40O39P8S7
SMILES
C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=S)(O)OC4CC(OC4COP(=S)(O)OC5CC(OC5COP(=S)(O)OC6CC(OC6COP(=S)(O)OC7CC(OC7COP(=O)(OC8CC(OC8COP(=S)(O)OC9CC(OC9COP(=S)(O)OC1CC(OC1COP(=O)(O)O)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)S)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)O
InChI
InChI=1S/C80H98N40O39P8S7/c81-60-52-63(92-17-89-60)113(20-95-52)44-1-28(121)36(145-44)9-138-161(130,168)154-30-3-46(115-22-97-54-62(83)91-19-94-65(54)115)147-38(30)11-139-163(132,170)155-32-5-48(117-24-99-56-67(117)104-77(85)109-72(56)123)149-40(32)13-141-165(134,172)157-34-7-50(119-26-101-58-69(119)106-79(87)111-74(58)125)151-42(34)15-143-167(136,174)159-35-8-51(120-27-102-59-70(120)107-80(88)112-75(59)126)152-43(35)16-144-166(135,173)158-33-6-49(118-25-100-57-68(118)105-78(86)110-73(57)124)150-41(33)14-142-164(133,171)156-31-4-47(116-23-98-55-66(116)103-76(84)108-71(55)122)148-39(31)12-140-162(131,169)153-29-2-45(146-37(29)10-137-160(127,128)129)114-21-96-53-61(82)90-18-93-64(53)114/h17-51,121H,1-16H2,(H,130,168)(H,131,169)(H,132,170)(H,133,171)(H,134,172)(H,135,173)(H,136,174)(H2,81,89,92)(H2,82,90,93)(H2,83,91,94)(H2,127,128,129)(H3,84,103,108,122)(H3,85,104,109,123)(H3,86,105,110,124)(H3,87,106,111,125)(H3,88,107,112,126)
InChIKey
BWFPDJZCROQJEH-UHFFFAOYSA-N
Compound name
[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-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-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

1
References

0
Patents

2714.2861 Da
Monoisotopic Mass

-6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2715.2934 283.8
[M+Na]+ 2737.2753 288.6
[M-H]- 2713.2788 283.4
[M+NH4]+ 2732.3199 285.5
[M+K]+ 2753.2493 286.6
[M+H-H2O]+ 2697.2834 284.5
[M+HCOO]- 2759.2843 285.8
[M+CH3COO]- 2773.3000 286.4
[M+Na-2H]- 2735.2608 288.5
[M]+ 2714.2856 289.1
[M]- 2714.2866 289.1
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.