CID 135508770

2-[(1s,4r)-4-(2-amino-6-oxo-1h-purin-9-yl)cyclopent-2-en-1-yl]oxyethyl phosphono hydrogen phosphate

Structural Information

Molecular Formula
C12H17N5O9P2
SMILES
C1[C@H](C=C[C@H]1OCCOP(=O)(O)OP(=O)(O)O)N2C=NC3=C2N=C(NC3=O)N
InChI
InChI=1S/C12H17N5O9P2/c13-12-15-10-9(11(18)16-12)14-6-17(10)7-1-2-8(5-7)24-3-4-25-28(22,23)26-27(19,20)21/h1-2,6-8H,3-5H2,(H,22,23)(H2,19,20,21)(H3,13,15,16,18)/t7-,8+/m0/s1
InChIKey
KTPRSWLQBCKOKJ-JGVFFNPUSA-N
Compound name
2-[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxyethyl phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.05014 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.05742 187.0
[M+Na]+ 460.03936 190.9
[M-H]- 436.04286 183.4
[M+NH4]+ 455.08396 192.1
[M+K]+ 476.01330 191.5
[M+H-H2O]+ 420.04740 174.8
[M+HCOO]- 482.04834 209.8
[M+CH3COO]- 496.06399 218.6
[M+Na-2H]- 458.02481 187.8
[M]+ 437.04959 189.2
[M]- 437.05069 189.2
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.