CID 135857549

Chebi:141569

Structural Information

Molecular Formula
C13H20N5O15P3
SMILES
CC(=O)C(NC1=NC2=C(C(=O)N1)N=CN2[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
InChI
InChI=1S/C13H20N5O15P3/c1-5(19)11(21)16-13-15-10-9(12(22)17-13)14-4-18(10)8-2-6(20)7(31-8)3-30-35(26,27)33-36(28,29)32-34(23,24)25/h4,6-8,11,20-21H,2-3H2,1H3,(H,26,27)(H,28,29)(H2,23,24,25)(H2,15,16,17,22)/t6-,7+,8+,11?/m0/s1
InChIKey
FKQDKVFTNVVOIH-STAMCERTSA-N
Compound name
[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[2-[(1-hydroxy-2-oxopropyl)amino]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

579.01685 Da
Monoisotopic Mass

-6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.02413 203.3
[M+Na]+ 602.00607 207.0
[M-H]- 578.00957 199.6
[M+NH4]+ 597.05067 203.0
[M+K]+ 617.98001 203.2
[M+H-H2O]+ 562.01411 188.2
[M+HCOO]- 624.01505 205.6
[M+CH3COO]- 638.03070 242.2
[M+Na-2H]- 599.99152 198.0
[M]+ 579.01630 195.7
[M]- 579.01740 195.7
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.