CID 464153

1592u89-triphosphate

Structural Information

Molecular Formula
C14H23N6O10P3
SMILES
C1CC1NC2C3=C(NC(=N2)N)N(C=N3)[C@@H]4C[C@@H](C=C4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChI
InChI=1S/C14H23N6O10P3/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-28-32(24,25)30-33(26,27)29-31(21,22)23/h1,4,7-10,12,17H,2-3,5-6H2,(H,24,25)(H,26,27)(H3,15,18,19)(H2,21,22,23)/t8-,10+,12?/m1/s1
InChIKey
MXFFTCNBCNYJIX-RWPGAEDHSA-N
Compound name
[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)-3,6-dihydropurin-9-yl]cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

528.06885 Da
Monoisotopic Mass

-6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.07613 190.3
[M+Na]+ 551.05807 198.4
[M-H]- 527.06157 185.0
[M+NH4]+ 546.10267 190.7
[M+K]+ 567.03201 193.8
[M+H-H2O]+ 511.06611 171.1
[M+HCOO]- 573.06705 193.6
[M+CH3COO]- 587.08270 238.5
[M+Na-2H]- 549.04352 186.8
[M]+ 528.06830 183.5
[M]- 528.06940 183.5
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

No patent data available for this compound.