CID 11050836

1-(5-phosphoribosyl)-atp

Structural Information

Molecular Formula
C15H25N5O20P4
SMILES
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=CN(C2=N)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O
InChI
InChI=1S/C15H25N5O20P4/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(37-14)1-35-41(25,26)27)20(3-17-7)15-11(24)9(22)6(38-15)2-36-43(31,32)40-44(33,34)39-42(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H,31,32)(H,33,34)(H2,25,26,27)(H2,28,29,30)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1
InChIKey
RKNHJBVBFHDXGR-KEOHHSTQSA-N
Compound name
[[(2R,3S,4R,5R)-5-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-iminopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

162
Patents

719.00433 Da
Monoisotopic Mass

-8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.01161 226.4
[M+Na]+ 741.99355 230.5
[M-H]- 717.99705 225.2
[M+NH4]+ 737.03815 226.6
[M+K]+ 757.96749 231.5
[M+H-H2O]+ 702.00159 215.5
[M+HCOO]- 764.00253 228.6
[M+CH3COO]- 778.01818 232.6
[M+Na-2H]- 739.97900 218.9
[M]+ 719.00378 210.0
[M]- 719.00488 210.0
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

patents stripe