CID 3080718

Ns00073009

Structural Information

Molecular Formula
C21H29N7O16P3S
SMILES
C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=S)N
InChI
InChI=1S/C21H28N7O16P3S/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(43-45(32,33)34)14(30)11(42-21)6-40-47(37,38)44-46(35,36)39-5-10-13(29)15(31)20(41-10)27-3-1-2-9(4-27)18(23)48/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,48)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKey
OJNFDOAQUXJWED-NNYOXOHSSA-O
Compound name
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamothioylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

760.0604 Da
Monoisotopic Mass

-6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.06768 242.0
[M+Na]+ 783.04962 251.1
[M-H]- 759.05312 239.0
[M+NH4]+ 778.09422 244.9
[M+K]+ 799.02356 249.1
[M+H-H2O]+ 743.05766 230.5
[M+HCOO]- 805.05860 246.3
[M+CH3COO]- 819.07425 249.8
[M+Na-2H]- 781.03507 239.2
[M]+ 760.05985 256.2
[M]- 760.06095 256.2
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