CID 3001931

(s)-2-{[2-(2,6-diamino-purin-9-ylmethylene)-cyclopropylmethoxy]-phenoxy-phosphorylamino}-propionic acid methyl ester

Structural Information

Molecular Formula
C20H24N7O5P
SMILES
C[C@@H](C(=O)OC)NP(=O)(OC[C@H]\1C/C1=C/N2C=NC3=C(N=C(N=C32)N)N)OC4=CC=CC=C4
InChI
InChI=1S/C20H24N7O5P/c1-12(19(28)30-2)26-33(29,32-15-6-4-3-5-7-15)31-10-14-8-13(14)9-27-11-23-16-17(21)24-20(22)25-18(16)27/h3-7,9,11-12,14H,8,10H2,1-2H3,(H,26,29)(H4,21,22,24,25)/b13-9-/t12-,14+,33?/m0/s1
InChIKey
XHUFBJWIETZGNX-NJDGLRAMSA-N
Compound name
methyl (2S)-2-[[[(1S,2Z)-2-[(2,6-diaminopurin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

473.15765 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.16493 211.4
[M+Na]+ 496.14687 217.9
[M-H]- 472.15037 216.1
[M+NH4]+ 491.19147 211.1
[M+K]+ 512.12081 212.1
[M+H-H2O]+ 456.15491 199.9
[M+HCOO]- 518.15585 234.7
[M+CH3COO]- 532.17150 242.6
[M+Na-2H]- 494.13232 210.9
[M]+ 473.15710 216.9
[M]- 473.15820 216.9
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.