CID 135398720

2,5-diaminopyrimidine nucleoside triphosphate

Structural Information

Molecular Formula
C9H18N5O14P3
SMILES
C([C@@H]1[C@H]([C@H]([C@@H](O1)NC2=C(C(=O)NC(=N2)N)N)O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChI
InChI=1S/C9H18N5O14P3/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(26-8)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2,4-5,8,15-16H,1,10H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,11,12,13,14,17)/t2-,4-,5-,8-/m1/s1
InChIKey
CRXOALRUOMUPMC-UMMCILCDSA-N
Compound name
[[(2R,3S,4R,5R)-5-[(2,5-diamino-6-oxo-1H-pyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

513.0063 Da
Monoisotopic Mass

-6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.01358 194.3
[M+Na]+ 535.99552 198.2
[M+NH4]+ 531.04012 195.5
[M+K]+ 551.96946 196.6
[M-H]- 511.99902 188.3
[M+Na-2H]- 533.98097 197.1
[M]+ 513.00575 193.2
[M]- 513.00685 193.2
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

patents stripe