CID 70680344

2-oxo-dadp(3-)

Structural Information

Molecular Formula
C10H15N5O10P2
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(NC(=O)N=C32)N)COP(=O)(O)OP(=O)(O)O)O
InChI
InChI=1S/C10H15N5O10P2/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
InChIKey
JYHPIPMSJVTYAP-KVQBGUIXSA-N
Compound name
[(2R,3S,5R)-5-(6-amino-2-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.02942 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.03670 185.3
[M+Na]+ 450.01864 189.3
[M-H]- 426.02214 181.2
[M+NH4]+ 445.06324 188.8
[M+K]+ 465.99258 191.1
[M+H-H2O]+ 410.02668 174.0
[M+HCOO]- 472.02762 205.0
[M+CH3COO]- 486.04327 216.1
[M+Na-2H]- 448.00409 185.7
[M]+ 427.02887 186.1
[M]- 427.02997 186.1
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.