CID 155486815

Gpcpcpa

Structural Information

Molecular Formula
C38H49N16O25P3
SMILES
C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=NC5=C4N=C(NC5=O)N)CO)OP(=O)(O)OC[C@@H]6[C@H]([C@H]([C@@H](O6)N7C=CC(=NC7=O)N)O)OP(=O)(O)OC[C@@H]8[C@H]([C@H]([C@@H](O8)N9C=NC1=C(N=CN=C19)N)O)O)O
InChI
InChI=1S/C38H49N16O25P3/c39-16-1-3-51(37(62)47-16)33-23(59)26(78-80(64,65)70-6-13-20(56)21(57)32(74-13)53-10-45-18-28(41)43-9-44-29(18)53)15(76-33)8-72-82(68,69)79-27-14(75-34(24(27)60)52-4-2-17(40)48-38(52)63)7-71-81(66,67)77-25-12(5-55)73-35(22(25)58)54-11-46-19-30(54)49-36(42)50-31(19)61/h1-4,9-15,20-27,32-35,55-60H,5-8H2,(H,64,65)(H,66,67)(H,68,69)(H2,39,47,62)(H2,40,48,63)(H2,41,43,44)(H3,42,49,50,61)/t12-,13-,14-,15-,20-,21-,22-,23-,24-,25-,26-,27-,32-,33-,34-,35-/m1/s1
InChIKey
ZWEBKXFMFBISCQ-OOMRTMTCSA-N
Compound name
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1222.2268 Da
Monoisotopic Mass

-12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1223.2341 273.9
[M+Na]+ 1245.2160 280.8
[M-H]- 1221.2195 269.1
[M+NH4]+ 1240.2606 274.8
[M+K]+ 1261.1900 282.6
[M+H-H2O]+ 1205.2241 265.7
[M+HCOO]- 1267.2250 274.9
[M+CH3COO]- 1281.2407 276.9
[M+Na-2H]- 1243.2015 264.7
[M]+ 1222.2263 275.5
[M]- 1222.2273 275.5
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.