CID 16197611

5'-agcgggcg-3'

Structural Information

Molecular Formula
C78H98N36O40P8S8
SMILES
C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=S)(O)OC4CC(OC4COP(=S)(O)OC5CC(OC5COP(=S)(O)OC6CC(OC6COP(=O)(OC7CC(OC7COP(=S)(O)OC8CC(OC8COP(=S)(O)OC9CC(OC9COP(=S)(O)OC1CC(OC1COP(=S)(O)O)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=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=CC(=NC1=O)N)O
InChI
InChI=1S/C78H98N36O40P8S8/c79-44-1-3-107(77(121)95-44)47-6-29(148-156(125,164)133-13-36-28(115)5-46(140-36)110-23-90-55-62(110)97-72(82)102-67(55)116)38(141-47)15-134-159(128,167)152-33-10-51(112-25-92-57-64(112)99-74(84)104-69(57)118)146-42(33)19-138-162(131,170)154-35-12-53(114-27-94-59-66(114)101-76(86)106-71(59)120)147-43(35)20-139-161(130,169)153-34-11-52(113-26-93-58-65(113)100-75(85)105-70(58)119)144-40(34)17-136-157(126,165)149-30-7-48(108-4-2-45(80)96-78(108)122)142-39(30)16-135-160(129,168)151-32-9-50(111-24-91-56-63(111)98-73(83)103-68(56)117)145-41(32)18-137-158(127,166)150-31-8-49(143-37(31)14-132-155(123,124)163)109-22-89-54-60(81)87-21-88-61(54)109/h1-4,21-43,46-53,115H,5-20H2,(H,125,164)(H,126,165)(H,127,166)(H,128,167)(H,129,168)(H,130,169)(H,131,170)(H2,79,95,121)(H2,80,96,122)(H2,81,87,88)(H2,123,124,163)(H3,82,97,102,116)(H3,83,98,103,117)(H3,84,99,104,118)(H3,85,100,105,119)(H3,86,101,106,120)
InChIKey
QSGODKBGWKMXLR-UHFFFAOYSA-N
Compound name
2-amino-9-[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-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)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-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

2682.2407 Da
Monoisotopic Mass

-6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2683.2480 285.5
[M+Na]+ 2705.2299 291.8
[M-H]- 2681.2334 285.7
[M+NH4]+ 2700.2745 287.8
[M+K]+ 2721.2039 289.0
[M+H-H2O]+ 2665.2380 286.2
[M+HCOO]- 2727.2389 288.0
[M+CH3COO]- 2741.2546 288.6
[M+Na-2H]- 2703.2154 291.4
[M]+ 2682.2402 292.0
[M]- 2682.2412 292.0
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.