CID 15955868

P3c3

Structural Information

Molecular Formula
C27H40N9O28P5
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]([C@H](O[C@H]3N4C=CC(=NC4=O)N)COP(=O)(O)O[C@@H]5[C@@H]([C@H](O[C@H]5N6C=CC(=NC6=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)O)O
InChI
InChI=1S/C27H40N9O28P5/c28-13-1-4-34(25(41)31-13)22-19(40)16(37)10(58-22)7-55-66(47,48)61-20-17(38)11(59-23(20)35-5-2-14(29)32-26(35)42)8-56-67(49,50)62-21-18(39)12(60-24(21)36-6-3-15(30)33-27(36)43)9-57-68(51,52)64-69(53,54)63-65(44,45)46/h1-6,10-12,16-24,37-40H,7-9H2,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H2,28,31,41)(H2,29,32,42)(H2,30,33,43)(H2,44,45,46)/t10-,11-,12-,16-,17-,18-,19-,20-,21-,22-,23-,24-/m1/s1
InChIKey
XCXPOSVPHCUQSN-GDDMVZOWSA-N
Compound name
[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

1093.0671 Da
Monoisotopic Mass

-13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1094.0744 284.6
[M+Na]+ 1116.0563 289.2
[M-H]- 1092.0598 287.4
[M+NH4]+ 1111.1009 285.5
[M+K]+ 1132.0303 287.2
[M+H-H2O]+ 1076.0644 275.3
[M+HCOO]- 1138.0653 286.1
[M+CH3COO]- 1152.0810 288.4
[M+Na-2H]- 1114.0418 286.0
[M]+ 1093.0666 269.6
[M]- 1093.0676 269.6
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.