CID 135398629

Guanosine 3'-diphosphate 5'-triphosphate

Structural Information

Molecular Formula
C10H18N5O20P5
SMILES
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N
InChI
InChI=1S/C10H18N5O20P5/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(32-39(26,27)33-36(18,19)20)3(31-9)1-30-38(24,25)35-40(28,29)34-37(21,22)23/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H,28,29)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1
InChIKey
KCPMACXZAITQAX-UUOKFMHZSA-N
Compound name
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

385
References

313
Patents

682.92334 Da
Monoisotopic Mass

-7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.93062 212.6
[M+Na]+ 705.91256 217.8
[M-H]- 681.91606 211.6
[M+NH4]+ 700.95716 212.6
[M+K]+ 721.88650 213.2
[M+H-H2O]+ 665.92060 200.2
[M+HCOO]- 727.92154 215.1
[M+CH3COO]- 741.93719 219.5
[M+Na-2H]- 703.89801 205.0
[M]+ 682.92279 193.2
[M]- 682.92389 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