CID 135911932

7,8-dihydroneopterin 2',3'-cyclic phosphate

Structural Information

Molecular Formula
C9H12N5O6P
SMILES
C1[C@@H](OP(=O)(O1)O)[C@H](C2=NC3=C(NC2)N=C(NC3=O)N)O
InChI
InChI=1S/C9H12N5O6P/c10-9-13-7-5(8(16)14-9)12-3(1-11-7)6(15)4-2-19-21(17,18)20-4/h4,6,15H,1-2H2,(H,17,18)(H4,10,11,13,14,16)/t4-,6+/m1/s1
InChIKey
QXDMVWOCXHMTPE-XINAWCOVSA-N
Compound name
2-amino-6-[(S)-hydroxy-[(4R)-2-hydroxy-2-oxo-1,3,2lambda5-dioxaphospholan-4-yl]methyl]-7,8-dihydro-3H-pteridin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

317.05252 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.059796 169.3
[M+Na]+ 340.041738 176.4
[M-H]- 316.045244 166.9
[M+NH4]+ 335.086343 176.9
[M+K]+ 356.015678 175.0
[M+H-H2O]+ 300.049780 158.8
[M+HCOO]- 362.050721 183.7
[M+CH3COO]- 376.066371 197.9
[M+Na-2H]- 338.027186 169.2
[M]+ 317.05197142 165.2
[M]- 317.05306858 165.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.