CID 135398719

Formamidopyrimidine nucleoside triphosphate

Structural Information

Molecular Formula
C10H18N5O15P3
SMILES
C([C@@H]1[C@H]([C@H]([C@@H](O1)NC2=C(C(=O)NC(=N2)N)NC=O)O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChI
InChI=1S/C10H18N5O15P3/c11-10-14-7(4(12-2-16)8(19)15-10)13-9-6(18)5(17)3(28-9)1-27-32(23,24)30-33(25,26)29-31(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,12,16)(H,23,24)(H,25,26)(H2,20,21,22)(H4,11,13,14,15,19)/t3-,5-,6-,9-/m1/s1
InChIKey
NDXMRXXKCCKQQV-UUOKFMHZSA-N
Compound name
[[(2R,3S,4R,5R)-5-[(2-amino-5-formamido-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

6
Patents

541.0012 Da
Monoisotopic Mass

-7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.00848 198.7
[M+Na]+ 563.99042 201.4
[M-H]- 539.99392 195.5
[M+NH4]+ 559.03502 198.6
[M+K]+ 579.96436 200.0
[M+H-H2O]+ 523.99846 185.4
[M+HCOO]- 585.99940 201.3
[M+CH3COO]- 600.01505 242.6
[M+Na-2H]- 561.97587 206.8
[M]+ 541.00065 189.5
[M]- 541.00175 189.5
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

patents stripe