CID 475167

[(1r)-2-(2,4-diamino-2,4a,5,6,7,7a-hexahydro-1h-pyrrolo[3,2-d]pyrimidin-7-yl)-1-methyl-ethoxy]methylphosphonic acid

Structural Information

Molecular Formula
C10H22N5O4P
SMILES
C[C@H](CC1CNC2C1NC(N=C2N)N)OCP(=O)(O)O
InChI
InChI=1S/C10H22N5O4P/c1-5(19-4-20(16,17)18)2-6-3-13-8-7(6)14-10(12)15-9(8)11/h5-8,10,13-14H,2-4,12H2,1H3,(H2,11,15)(H2,16,17,18)/t5-,6?,7?,8?,10?/m1/s1
InChIKey
GTASRCRVJCQJDT-JNRZFCQQSA-N
Compound name
[(2R)-1-(2,4-diamino-2,4a,5,6,7,7a-hexahydro-1H-pyrrolo[3,2-d]pyrimidin-7-yl)propan-2-yl]oxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.14093 Da
Monoisotopic Mass

-6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.14821 171.1
[M+Na]+ 330.13015 174.0
[M-H]- 306.13365 163.8
[M+NH4]+ 325.17475 181.1
[M+K]+ 346.10409 171.2
[M+H-H2O]+ 290.13819 161.9
[M+HCOO]- 352.13913 185.5
[M+CH3COO]- 366.15478 201.2
[M+Na-2H]- 328.11560 168.2
[M]+ 307.14038 163.1
[M]- 307.14148 163.1
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.