CID 135446969

[[(2r,3r,4r,5r)-5-(2-amino-4-oxo-3h-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyl-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate

Structural Information

Molecular Formula
C12H19N4O14P3
SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C=CC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
InChI
InChI=1S/C12H19N4O14P3/c1-12(19)7(17)6(4-27-32(23,24)30-33(25,26)29-31(20,21)22)28-10(12)16-3-2-5-8(16)14-11(13)15-9(5)18/h2-3,6-7,10,17,19H,4H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)(H3,13,14,15,18)/t6-,7-,10-,12-/m1/s1
InChIKey
LBPIPHKJKVNGEA-NBYAQTDISA-N
Compound name
[[(2R,3R,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

536.01105 Da
Monoisotopic Mass

-6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.01833 193.3
[M+Na]+ 559.00027 199.0
[M-H]- 535.00377 190.4
[M+NH4]+ 554.04487 193.9
[M+K]+ 574.97421 195.5
[M+H-H2O]+ 519.00831 179.8
[M+HCOO]- 581.00925 196.7
[M+CH3COO]- 595.02490 233.9
[M+Na-2H]- 556.98572 190.6
[M]+ 536.01050 184.2
[M]- 536.01160 184.2
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.