CID 5278829

[[(2r,3s,4r,5r)-5-(6,8-diamino-4-imino-imidazo[4,5-e][1,3]diazepin-3-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate

Structural Information

Molecular Formula
C11H18N7O13P3
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)C(=NC(=N)N=C2N)N
InChI
InChI=1S/C11H18N7O13P3/c12-8-4-5(9(13)17-11(14)16-8)18(2-15-4)10-7(20)6(19)3(29-10)1-28-33(24,25)31-34(26,27)30-32(21,22)23/h2-3,6-7,10,19-20H,1H2,(H,24,25)(H,26,27)(H2,21,22,23)(H5,12,13,14,16,17)/t3-,6-,7-,10-/m1/s1
InChIKey
VOSZDQWXCCWFAN-KAFVXXCXSA-N
Compound name
[[(2R,3S,4R,5R)-5-(4,8-diamino-6-iminoimidazo[4,5-e][1,3]diazepin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

549.0175 Da
Monoisotopic Mass

-6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.02478 202.5
[M+Na]+ 572.00672 200.8
[M-H]- 548.01022 194.1
[M+NH4]+ 567.05132 198.9
[M+K]+ 587.98066 192.1
[M+H-H2O]+ 532.01476 184.3
[M+HCOO]- 594.01570 201.4
[M+CH3COO]- 608.03135 206.0
[M+Na-2H]- 569.99217 197.3
[M]+ 549.01695 192.5
[M]- 549.01805 192.5
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.