CID 16186193

5'-d(ctgtaccg)-3'

Structural Information

Molecular Formula
C77H99N28O47P7
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3CO)N4C=CC(=NC4=O)N)OP(=O)(O)OCC5C(CC(O5)N6C=NC7=C6N=C(NC7=O)N)OP(=O)(O)OCC8C(CC(O8)N9C=C(C(=O)NC9=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C77H99N28O47P7/c1-31-17-101(76(115)96-67(31)108)56-13-37(45(142-56)23-132-154(119,120)146-34-10-53(138-41(34)19-106)98-6-3-49(78)89-73(98)112)149-157(125,126)137-26-48-40(16-59(145-48)105-30-88-62-66(105)93-72(83)95-70(62)111)152-159(129,130)135-24-46-38(14-57(143-46)102-18-32(2)68(109)97-77(102)116)150-156(123,124)136-25-47-39(15-58(144-47)103-28-86-60-63(81)84-27-85-64(60)103)151-158(127,128)134-22-44-36(12-55(141-44)100-8-5-51(80)91-75(100)114)148-155(121,122)133-21-43-35(11-54(140-43)99-7-4-50(79)90-74(99)113)147-153(117,118)131-20-42-33(107)9-52(139-42)104-29-87-61-65(104)92-71(82)94-69(61)110/h3-8,17-18,27-30,33-48,52-59,106-107H,9-16,19-26H2,1-2H3,(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H2,78,89,112)(H2,79,90,113)(H2,80,91,114)(H2,81,84,85)(H,96,108,115)(H,97,109,116)(H3,82,92,94,110)(H3,83,93,95,111)
InChIKey
QOEIKUMOZFWCET-UHFFFAOYSA-N
Compound name
[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

2384.438 Da
Monoisotopic Mass

-16.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2385.4453 255.3
[M+Na]+ 2407.4272 264.4
[M-H]- 2383.4307 257.7
[M+NH4]+ 2402.4718 258.7
[M+K]+ 2423.4012 261.0
[M+H-H2O]+ 2367.4353 254.7
[M+HCOO]- 2429.4362 259.3
[M+CH3COO]- 2443.4519 260.7
[M+Na-2H]- 2405.4127 267.9
[M]+ 2384.4375 258.6
[M]- 2384.4385 258.6
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.