CID 135516823

Schembl503124

Structural Information

Molecular Formula
C11H16N5O6P
SMILES
CP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=NC3=C2N=C(NC3=O)N)O
InChI
InChI=1S/C11H16N5O6P/c1-23(19,20)21-3-6-5(17)2-7(22-6)16-4-13-8-9(16)14-11(12)15-10(8)18/h4-7,17H,2-3H2,1H3,(H,19,20)(H3,12,14,15,18)/t5-,6+,7+/m0/s1
InChIKey
ZFTJSJHHWJGKBU-RRKCRQDMSA-N
Compound name
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

74
Patents

345.08383 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.09111 175.1
[M+Na]+ 368.07305 183.1
[M-H]- 344.07655 174.5
[M+NH4]+ 363.11765 184.0
[M+K]+ 384.04699 181.5
[M+H-H2O]+ 328.08109 165.4
[M+HCOO]- 390.08203 194.2
[M+CH3COO]- 404.09768 205.6
[M+Na-2H]- 366.05850 174.3
[M]+ 345.08328 176.2
[M]- 345.08438 176.2
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

patents stripe